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Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability

https://doi.org/10.1021/ja105035r
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inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<490::aid-jcc1>3.0.co;2-popenalex-snapshot
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inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<520::aid-jcc2>3.0.co;2-wopenalex-snapshot
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inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<553::aid-jcc3>3.0.co;2-topenalex-snapshot
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inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<587::aid-jcc4>3.0.co;2-qopenalex-snapshot
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inferredcites →https://doi.org/10.1002/(sici)1096-987x(199604)17:5/6<616::aid-jcc5>3.0.co;2-xopenalex-snapshot
Merck molecular force field. V. Extension of MMFF94 using experimental data, additional computational data, and empirical rules
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199905)20:7<720::aid-jcc7>3.0.co;2-xopenalex-snapshot
MMFF VI. MMFF94s option for energy minimization studies
inferredcites →https://doi.org/10.1002/(sici)1096-987x(199905)20:7<730::aid-jcc8>3.0.co;2-topenalex-snapshot
MMFF VII. Characterization of MMFF94, MMFF94s, and other widely available force fields for conformational energies and for intermolecular-interaction energies and geometries
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19991130)20:15<1671::aid-jcc7>3.0.co;2-yopenalex-snapshot
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inferredcites →https://doi.org/10.1080/01621459.1989.10478852openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.phytochem.2018.11.007zenodo-depositor-declared
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inferred← citeshttps://doi.org/10.1002/ange.202004881openalex-snapshot
Magnetically Induced Alignment of Natural Products for Stereochemical Structure Determination via NMR
inferred← citeshttps://doi.org/10.1002/ange.202203072openalex-snapshot
Divergent Asymmetric Synthesis of Panowamycins, TM‐135, and Veramycin F Using C−H Insertion with Donor/Donor Carbenes
inferred← citeshttps://doi.org/10.1002/ange.202207275openalex-snapshot
Enantioselective Synthesis of Enantioisotopomers with Quantitative Chiral Analysis by Chiral Tag Rotational Spectroscopy
inferred← citeshttps://doi.org/10.1002/ange.202304196openalex-snapshot
A Single‐Scan Ultraselective Heteronuclear Polarization Transfer Method for Unambiguous Complex Structure Assignment
inferred← citeshttps://doi.org/10.1002/ange.202315284openalex-snapshot
Total Synthesis of (+)‐Discorhabdin V**
inferred← citeshttps://doi.org/10.1002/ange.202402465openalex-snapshot
Discovery of Terminal Oxazole‐Bearing Natural Products by a Targeted Metabologenomic Approach
inferred← citeshttps://doi.org/10.1002/ange.202412994openalex-snapshot
Arenicolide Family Macrolides Provide a New Therapeutic Lead Combating Multidrug‐Resistant Tuberculosis
inferred← citeshttps://doi.org/10.1002/ange.202418057openalex-snapshot
Diastereoselective Anomeric C(sp 3 )−H Cyclization Towards the Design of New Cyclophane‐Braced Glycopeptides
inferred← citeshttps://doi.org/10.1002/ange.202500124openalex-snapshot
Total Synthesis of the Marine Diterpenoids Caucanolide E and F by Alkyne gem‐Hydrogenation: Rigorous Reassignment of Two Almost Indistinguishable Diastereomers
inferred← citeshttps://doi.org/10.1002/ange.202514683openalex-snapshot
Discovery of Antivirulence ClpP Inhibitors by Self‐Resistance Gene‐Guided Mining Coupled with Dual Functional Screening
inferred← citeshttps://doi.org/10.1002/ange.202525558openalex-snapshot
Rapid Assignment of Chemical Shifts From Crystal Structures in Solid‐State NMR
inferred← citeshttps://doi.org/10.1002/ange.2111490openalex-snapshot
Anisotropic NMR as a Crucial Tool for Differentiation of Epimers With High Conformational Flexibility
inferred← citeshttps://doi.org/10.1002/anie.201007719openalex-snapshot
Leiodermatolide, a Potent Antimitotic Macrolide from the Marine Sponge Leiodermatium sp.
inferred← citeshttps://doi.org/10.1002/anie.201310164openalex-snapshot
Total Synthesis of the Antimitotic Marine Macrolide (−)‐Leiodermatolide
inferred← citeshttps://doi.org/10.1002/anie.201404224openalex-snapshot
Total Synthesis of Jiadifenolide
inferred← citeshttps://doi.org/10.1002/anie.201405990openalex-snapshot
Forazoline A: Marine‐Derived Polyketide with Antifungal In Vivo Efficacy
inferred← citeshttps://doi.org/10.1002/anie.201507418openalex-snapshot
Stereochemical Studies of the Karlotoxin Class Using NMR Spectroscopy and DP4 Chemical‐Shift Analysis: Insights into their Mechanism of Action
inferred← citeshttps://doi.org/10.1002/anie.201611617openalex-snapshot
Cyanobacterial ent‐Sterol‐Like Natural Products from a Deviated Ubiquinone Pathway
inferred← citeshttps://doi.org/10.1002/anie.201711766openalex-snapshot
Synthesis and Structure Revision of Dichrocephones A and B
inferred← citeshttps://doi.org/10.1002/anie.201810566openalex-snapshot
Computational and Synthetic Investigation of Cationic Rearrangement in the Putative Biosynthesis of Justicane Triterpenoids
inferred← citeshttps://doi.org/10.1002/anie.202004358openalex-snapshot
Determination of the Absolute Configuration of Super‐Carbon‐Chain Compounds by a Combined Chemical, Spectroscopic, and Computational Approach: Gibbosols A and B
inferred← citeshttps://doi.org/10.1002/anie.202004881openalex-snapshot
Magnetically Induced Alignment of Natural Products for Stereochemical Structure Determination via NMR
inferred← citeshttps://doi.org/10.1002/anie.202203072openalex-snapshot
Divergent Asymmetric Synthesis of Panowamycins, TM‐135, and Veramycin F Using C−H Insertion with Donor/Donor Carbenes
inferred← citeshttps://doi.org/10.1002/anie.202207275openalex-snapshot
Enantioselective Synthesis of Enantioisotopomers with Quantitative Chiral Analysis by Chiral Tag Rotational Spectroscopy
inferred← citeshttps://doi.org/10.1002/anie.202304196openalex-snapshot
A Single‐Scan Ultraselective Heteronuclear Polarization Transfer Method for Unambiguous Complex Structure Assignment
inferred← citeshttps://doi.org/10.1002/anie.202315284openalex-snapshot
Total Synthesis of (+)‐Discorhabdin V**
inferred← citeshttps://doi.org/10.1002/anie.202402465openalex-snapshot
Discovery of Terminal Oxazole‐Bearing Natural Products by a Targeted Metabologenomic Approach
inferred← citeshttps://doi.org/10.1002/anie.202412994openalex-snapshot
Arenicolide Family Macrolides Provide a New Therapeutic Lead Combating Multidrug‐Resistant Tuberculosis
inferred← citeshttps://doi.org/10.1002/anie.202418057openalex-snapshot
Diastereoselective Anomeric C(sp 3 )−H Cyclization Towards the Design of New Cyclophane‐Braced Glycopeptides
inferred← citeshttps://doi.org/10.1002/anie.202500124openalex-snapshot
Total Synthesis of the Marine Diterpenoids Caucanolide E and F by Alkyne gem‐Hydrogenation: Rigorous Reassignment of Two Almost Indistinguishable Diastereomers
inferred← citeshttps://doi.org/10.1002/anie.202514683openalex-snapshot
Discovery of Antivirulence ClpP Inhibitors by Self‐Resistance Gene‐Guided Mining Coupled with Dual Functional Screening
inferred← citeshttps://doi.org/10.1002/anie.2111490openalex-snapshot
Anisotropic NMR as a Crucial Tool for Differentiation of Epimers With High Conformational Flexibility
inferred← citeshttps://doi.org/10.1002/asia.201301452openalex-snapshot
The Many Roles of Quantum Chemical Predictions in Synthetic Organic Chemistry
inferred← citeshttps://doi.org/10.1002/asia.202400834openalex-snapshot
Synthesis of Saxitoxin Biosynthetic Intermediates: Reveal the Mechanism for Formation of its Tricyclic Skeleton in Biosynthesis
inferred← citeshttps://doi.org/10.1002/cbdv.201500071openalex-snapshot
Structure Elucidation, Antimicrobial and Cytotoxic Activities of a Halimane Isolated from Vellozia kolbekii Alves (Velloziaceae)
inferred← citeshttps://doi.org/10.1002/cbdv.201900364openalex-snapshot
Aureonitols A and B, Two New C13‐Polyketides from Chaetomium globosum, an Endophytic Fungus in Salvia miltiorrhiza
inferred← citeshttps://doi.org/10.1002/cbdv.201900471openalex-snapshot
Novel Metabolites from the Endophytic Fungus Chaetomium subaffine L01
inferred← citeshttps://doi.org/10.1002/cbdv.202201058openalex-snapshot
Novel Cytotoxic Sesquiterpene Ester Derivatives from the Roots of Ferula mervynii
inferred← citeshttps://doi.org/10.1002/cbdv.202300079openalex-snapshot
Germacrane‐Type Sesquiterpene Lactones from Achillea millefolium L. and Their Anti‐Inflammatory Activity
inferred← citeshttps://doi.org/10.1002/cbdv.202300566openalex-snapshot
Two Decarestrictine Analogs from the Soil‐Derived Fungus Penicillium sp. YUD18003 Associated with Gastrodia elata
inferred← citeshttps://doi.org/10.1002/cbdv.202301017openalex-snapshot
Structurally Diverse Metabolites from the Marine‐Derived Streptomyces sp. DS‐27 Based on Two Different Culture Conditions
inferred← citeshttps://doi.org/10.1002/cbdv.202400946openalex-snapshot
Chemical Composition of Achillea millefolium L. and Their Anti‐Inflammatory Activity
inferred← citeshttps://doi.org/10.1002/cbdv.202500013openalex-snapshot
ent‐Atisane Diterpenoids with Anti‐Influenza Virus Activity from Mangrove Plant Excoecaria agallocha L.
inferred← citeshttps://doi.org/10.1002/cbdv.202500257openalex-snapshot
Cacomalides A–G, Manoalide‐Related Sesterterpenes With Anti‐Inflammatory Activities From the Marine Sponge Cacosponges sp.
inferred← citeshttps://doi.org/10.1002/cbdv.202503372openalex-snapshot
Elucidation of a New Snyderane‐Type Sesquiterpene from Okinawan Sea Hare Aplysia argus and Identification of Their Feeding Targets
inferred← citeshttps://doi.org/10.1002/cbdv.71457openalex-snapshot
Actinidiosides A–E: Five New Iridoid Glycosides From the Gall Fruits of Actinidia polygama
inferred← citeshttps://doi.org/10.1002/cbdv.71763openalex-snapshot
Cinerascensosides A and B, Two New Cytotoxic Sulfated Saponins From the Sea Cucumber Holothuria cinerascens
inferred← citeshttps://doi.org/10.1002/cctc.201600973openalex-snapshot
One‐Pot, Two‐Step Hydroxylation of the Macrocyclic Diterpenoid β‐Cembrenediol Catalyzed by P450 BM3 Mutants
inferred← citeshttps://doi.org/10.1002/ceur.202500074openalex-snapshot
Anisotropic Nuclear Magnetic Resonance Spectroscopy and Density Functional Theory Methodologies Combine with CASE‐3D Analysis for Unambiguous Diastereomeric Differentiation of AMG 176 Macrocycles
inferred← citeshttps://doi.org/10.1002/chem.201204272openalex-snapshot
Connecting Discrete Stereoclusters by Using DFT and NMR Spectroscopy: The Case of Nivariol
inferred← citeshttps://doi.org/10.1002/chem.201302349openalex-snapshot
Structure Reassignment of Laurefurenynes A and B by Computation and Total Synthesis
inferred← citeshttps://doi.org/10.1002/chem.201404822openalex-snapshot
Strength by Joining Methods: Combining Synthesis with NMR, IR, and Vibrational Circular Dichroism Spectroscopy for the Determination of the Relative Configuration in Hemicalide
inferred← citeshttps://doi.org/10.1002/chem.201501491openalex-snapshot
Total Synthesis, Stereochemical Revision, and Biological Reassessment of Mandelalide A: Chemical Mimicry of Intrafamily Relationships
inferred← citeshttps://doi.org/10.1002/chem.201502252openalex-snapshot
Four‐Component Relativistic DFT Calculations of 13 C Chemical Shifts of Halogenated Natural Substances
inferred← citeshttps://doi.org/10.1002/chem.201601150openalex-snapshot
Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations
inferred← citeshttps://doi.org/10.1002/chem.201806327openalex-snapshot
Assembly of the Entire Carbon Backbone of a Stereoisomer of the Antitumor Marine Natural Product Hemicalide
inferred← citeshttps://doi.org/10.1002/chem.202001884openalex-snapshot
EBC‐232 and 323: A Structural Conundrum Necessitating Unification of Five In Silico Prediction and Elucidation Methods**
inferred← citeshttps://doi.org/10.1002/chem.202300420openalex-snapshot
Breaking the DFT Energy Bias Caused by Intramolecular Hydrogen‐Bonding Interactions with MESSI, A Structural Elucidation Method Inspired by Wisdom of Crowd Theory**
inferred← citeshttps://doi.org/10.1002/chem.202300559openalex-snapshot
X‐ray Study of Cembranoids with Flexible Rings from Boswellia papyrifera Resins Allowing Structural Revision of Misleading Structures from the Past 70 Years
inferred← citeshttps://doi.org/10.1002/chem.202500357openalex-snapshot
Structural Elucidation using Highly Sensitive Labeling Reagents and Total Synthesis of Amoxetamide A, a New Anoikis Inducer
inferred← citeshttps://doi.org/10.1002/chem.202502476openalex-snapshot
Synthesis of Cyclobutane‐Containing Tricyclic β‐Lactams Based on a Saturated Scaffold Enabled by Iron‐catalysed [2 + 2]‐Cycloaddition
inferred← citeshttps://doi.org/10.1002/chir.22708openalex-snapshot
Stereochemical assignment of fusiccocadiene from NMR shielding constants and vibrational circular dichroism spectroscopy
inferred← citeshttps://doi.org/10.1002/chir.23065openalex-snapshot
Configurational analysis by residual dipolar couplings: A critical assessment of diastereomeric differentiabilities
inferred← citeshttps://doi.org/10.1002/chir.23189openalex-snapshot
Stereochemical revision of xylogranatin F by GIAO and DU8+ NMR calculations
inferred← citeshttps://doi.org/10.1002/chir.23596openalex-snapshot
Assignment of the absolute configuration of molecules that are chiral by virtue of deuterium substitution using chiral tag molecular rotational resonance spectroscopy
inferred← citeshttps://doi.org/10.1002/ciuz.201700769openalex-snapshot
COSY‐ und HSQC‐NMR‐Spektroskopie
inferred← citeshttps://doi.org/10.1002/cjoc.202100290openalex-snapshot
Isolation of Boswelliains A—E, Cembrane‐Type Diterpenoids from Boswellia papyifera, and an Evaluation of Their Wound Healing Properties
inferred← citeshttps://doi.org/10.1002/cjoc.202100586openalex-snapshot
Experimental and Computational Analysis of the Solution and Solid‐State Conformations of Hexadepsipeptides from Beauveria felina
inferred← citeshttps://doi.org/10.1002/cjoc.202100764openalex-snapshot
Discovery of Kalmane Diterpenoids as Potent Analgesics from the Flowers of Rhododendron dauricum
inferred← citeshttps://doi.org/10.1002/cjoc.202200383openalex-snapshot
Rearranged Dichapetalin‐Type Triterpenoids with Cytotoxic Activity from Dichapetalum gelonioides
inferred← citeshttps://doi.org/10.1002/cjoc.202300592openalex-snapshot
Sarcocinerenoids A—J, Eight Rare Capnosane‐Type and Two New Cage‐Type Cembranoids with Promoting Angiogenesis Activity from the South China Sea Soft Coral Sarcophyton cinereum
inferred← citeshttps://doi.org/10.1002/cphc.201701125openalex-snapshot
Shortfall of B3LYP in Reproducing NMR JCH Couplings in Some Isomeric Epoxy Structures with Strong Stereoelectronic Effects: A Benchmark Study on DFT Functionals
inferred← citeshttps://doi.org/10.1002/cphc.202100579openalex-snapshot
A New Metric for Evaluating DFT Calculated Proton and Carbon Chemical Shifts of Natural Products and Organic Compounds
inferred← citeshttps://doi.org/10.1002/ejoc.201101587openalex-snapshot
Assignment of Absolute Configuration of Bis‐γ‐pyrone Polypropionates from Marine Pulmonate Molluscs
inferred← citeshttps://doi.org/10.1002/ejoc.201300260openalex-snapshot
Conithiaquinones A and B, Tetracyclic Cytotoxic Meroterpenes from the Mediterranean Ascidian Aplidium conicum
inferred← citeshttps://doi.org/10.1002/ejoc.201300401openalex-snapshot
Calix[2]triazole[2]arenes; A Class of Hybrid Heterocalixarenes
inferred← citeshttps://doi.org/10.1002/ejoc.201402372openalex-snapshot
Structure Determination of Pentacyclic Pyridoacridine Alkaloids from the Australian Marine Organisms Ancorina geodides and Cnemidocarpa stolonifera
inferred← citeshttps://doi.org/10.1002/ejoc.201403457openalex-snapshot
Elucidating the Structural Isomerism of Fluorescent Strigolactone Analogue CISA‐1
inferred← citeshttps://doi.org/10.1002/ejoc.201403569openalex-snapshot
Computational NMR Methods in the Stereochemical Analysis of Organic Compounds: Are Proton or Carbon NMR Chemical Shift Data More Discriminating?
inferred← citeshttps://doi.org/10.1002/ejoc.201500600openalex-snapshot
Synthesis and Isolation of Enantiomerically Enriched Cyclopenta[b]benzofurans Based on Products from Anodic Oxidation of 2,4‐Dimethylphenol
inferred← citeshttps://doi.org/10.1002/ejoc.201600372openalex-snapshot
Computational NMR as Useful Tool for Predicting Structure and Stereochemistry of Four‐Membered Sulfur Heterocycles
inferred← citeshttps://doi.org/10.1002/ejoc.201800202openalex-snapshot
Sanctis A–C: Three Racemic Procyanidin Analogues from The Lichen Parmotrema sancti‐angelii
inferred← citeshttps://doi.org/10.1002/ejoc.201901878openalex-snapshot
Elucidating the Relative and Absolute Configuration of Organic Compounds by Quantum Mechanical Approaches
inferred← citeshttps://doi.org/10.1002/ejoc.202000017openalex-snapshot
EBC‐342: A Novel Tetrahydrofuran Moiety Containing Casbane from the Australian Rainforest
inferred← citeshttps://doi.org/10.1002/ejoc.202000469openalex-snapshot
From Natural Compounds to Bioactive Molecules through NMR and In Silico Methodologies
inferred← citeshttps://doi.org/10.1002/ejoc.202100245openalex-snapshot
Addressing the Target Identification and Accelerating the Repositioning of Anti‐Inflammatory/Anti‐Cancer Organic Compounds by Computational Approaches
inferred← citeshttps://doi.org/10.1002/ejoc.202101104openalex-snapshot
Synthetic Studies on Alotamide A: Construction of N‐Demethylalotamide A
inferred← citeshttps://doi.org/10.1002/ejoc.202200208openalex-snapshot
The Structure of Hemicalide from the Marine Sponge Hemimycale sp
inferred← citeshttps://doi.org/10.1002/ejoc.202200467openalex-snapshot
Deep‐Sea Discovery and Detective Work: Towards Solving the Hemicalide Structural Enigma through Computational NMR Analysis and Stereocontrolled Synthesis
inferred← citeshttps://doi.org/10.1002/ejoc.202200572openalex-snapshot
Reassignment of Improbable Natural Products Identified through Chemical Principle Screening
inferred← citeshttps://doi.org/10.1002/ejoc.202301006openalex-snapshot
Two Synthesis Approaches of the 2H‐Tetrahydro‐4,6‐dioxo‐1,2‐oxazine Ring System of Alchivemycins A and B
inferred← citeshttps://doi.org/10.1002/ejoc.70416openalex-snapshot
Elucidation of the Conformational Rate Processes of the Macrocyclic Lactone (–)‐Nonenolide Through Variable Temperature NMR, Quantum Mechanics, and Molecular Dynamics
inferred← citeshttps://doi.org/10.1002/ffj.3323openalex-snapshot
Dolabella‐3,7,18‐triene, the main constituent of the essential oil of the white lotus flower ( Nymphaea lotus , Nymphaeaceae)
inferred← citeshttps://doi.org/10.1002/ijch.201600084openalex-snapshot
Strategy Evolution in the Total Synthesis of (−)‐Leiodermatolide
inferred← citeshttps://doi.org/10.1002/jhet.3959openalex-snapshot
Green and efficient synthesis of 1 H ‐indazolo[1,2‐ b ] phthalazine‐1,6,11(13 H )‐triones using ZrO(NO 3 ) 2 .2H 2 O as a novel catalyst and theoretical study of synthesized compounds
inferred← citeshttps://doi.org/10.1002/mco2.70960openalex-snapshot
SPR‐UPLC‐QTOF/MS‐GNPS‐Guided Discovery of Hypermonol J as a Novel Tumor Necrosis Factor‐Binding Small‐Molecule Lead for Inflammatory Storm Intervention
inferred← citeshttps://doi.org/10.1002/mrc.2712openalex-snapshot
Theoretical prediction and assignment of vicinal 1H–1H coupling constants of diastereomeric 3‐alkoxy‐6,7‐epoxy‐2‐oxabicyclo[3.3.0]octanes
inferred← citeshttps://doi.org/10.1002/mrc.2750openalex-snapshot
The observed and calculated 1H and 13C chemical shifts of tertiary amines and their N‐oxides
inferred← citeshttps://doi.org/10.1002/mrc.2840openalex-snapshot
Comparison of GIAO and CSGT for calculating 13C and 15N nuclear magnetic resonance chemical shifts of substituent neutral 5‐aminotetrazole and 5‐nitrotetrazole compounds
inferred← citeshttps://doi.org/10.1002/mrc.3810openalex-snapshot
13C GIAO DFT calculation as a tool for configuration prediction of N–O group in saturated heterocyclic N‐oxides
inferred← citeshttps://doi.org/10.1002/mrc.3948openalex-snapshot
Assignment of absolute configuration of 8α‐hydroxy‐13‐hydroperoxylabd‐14,17‐dien‐19,16;23,6α‐diolide by computed NMR chemical shifts
inferred← citeshttps://doi.org/10.1002/mrc.4130openalex-snapshot
1H NMR spectra of alcohols and diols in chloroform: DFT/GIAO calculation of chemical shifts
inferred← citeshttps://doi.org/10.1002/mrc.4178openalex-snapshot
DFT 1H–1H coupling constants in the conformational analysis and stereoisomeric differentiation of 6‐heptenyl‐2H‐pyran‐2‐ones: configurational reassignment of synargentolide A
inferred← citeshttps://doi.org/10.1002/mrc.4374openalex-snapshot
Comparison of experimental and DFT‐calculated NMR chemical shifts of 2‐amino and 2‐hydroxyl substituted phenyl benzimidazoles, benzoxazoles and benzothiazoles in four solvents using the IEF‐PCM solvation model
inferred← citeshttps://doi.org/10.1002/mrc.4411openalex-snapshot
Characterization of novel isobenzofuranones by DFT calculations and 2D NMR analysis
inferred← citeshttps://doi.org/10.1002/mrc.4415openalex-snapshot
Ultra‐high resolution band‐selective HSQC for nanomole‐scale identification of chlorine‐substituted 13C in natural products drug discovery
inferred← citeshttps://doi.org/10.1002/mrc.4483openalex-snapshot
Structural elucidation of dioxa‐cage compounds from tetrahydroisobenzofuran‐1(3 H )‐one: analysis of NMR data and GIAO chemical shifts calculations
inferred← citeshttps://doi.org/10.1002/mrc.4502openalex-snapshot
State of the art and perspectives in the application of quantum chemical prediction of 1H and 13C chemical shifts and scalar couplings for structural elucidation of organic compounds
inferred← citeshttps://doi.org/10.1002/mrc.4524openalex-snapshot
The influence of sulfur configuration in 1H NMR chemical shifts of diasteromeric five‐membered cyclic sulfites
inferred← citeshttps://doi.org/10.1002/mrc.4737openalex-snapshot
NMReDATA, a standard to report the NMR assignment and parameters of organic compounds
inferred← citeshttps://doi.org/10.1002/mrc.4818openalex-snapshot
Computation and structural elucidation of compounds formed via epoxide alcoholysis
inferred← citeshttps://doi.org/10.1002/mrc.4892openalex-snapshot
Assignment of 1H and 13C NMR data for three pairs of diastereomers of 4′‐X benzo[1,3]cyclopropa[1,2‐b]chromene‐4,5‐diones (X = H, OCH3, and Cl)
inferred← citeshttps://doi.org/10.1002/mrc.4932openalex-snapshot
NMR characterization of rearranged staurosporine aglycone analogues from the marine sponge Damiria sp.
inferred← citeshttps://doi.org/10.1002/mrc.4951openalex-snapshot
When not to rely on Boltzmann populations. Automated CASE‐3D structure elucidation of hyacinthacines through chemical shift differences
inferred← citeshttps://doi.org/10.1002/mrc.4975openalex-snapshot
Elucidating natural product structures using a robust measurement of carbon residual chemical shift anisotropy combined with DFT
inferred← citeshttps://doi.org/10.1002/mrc.4976openalex-snapshot
Synthesis and structural elucidation of a phthalide analog using NMR analysis and DFT calculations
inferred← citeshttps://doi.org/10.1002/mrc.4989openalex-snapshot
NMR signal processing, prediction, and structure verification with machine learning techniques
inferred← citeshttps://doi.org/10.1002/mrc.5115openalex-snapshot
Computer Assisted Structure Elucidation (CASE): Current and future perspectives
inferred← citeshttps://doi.org/10.1002/mrc.5195openalex-snapshot
Synthesis of a novel naphthalenone endoperoxide and structural elucidation by nuclear magnetic resonance spectroscopy and theoretical calculation
inferred← citeshttps://doi.org/10.1002/mrc.5260openalex-snapshot
Computational 1 H and 13 C NMR in structural and stereochemical studies
inferred← citeshttps://doi.org/10.1002/mrc.5271openalex-snapshot
Density functional theory‐nuclear magnetic resonance‐validated full structure elucidation of theionbrunonine C, an unstable N ‐oxide theionbrunonine from Mostuea brunonis
inferred← citeshttps://doi.org/10.1002/mrc.5445openalex-snapshot
Deciphering molecular structures: NMR spectroscopy and quantum mechanical insights of halogenated 4 H ‐Chromenediones
inferred← citeshttps://doi.org/10.1002/mrc.5491openalex-snapshot
To Gibbs or Not to Gibbs Effect of Entropic Contribution in the NMR Calculations of Flexible and Polar Molecules—Updating the DP4+App
inferred← citeshttps://doi.org/10.1002/mrc.5501openalex-snapshot
Structure Elucidation of New Kavalactone Dimers From Alpinia zerumbet Pericarps Using NMR Calculations
inferred← citeshttps://doi.org/10.1002/mrc.5502openalex-snapshot
Experimental and Computational NMR Studies of Large Alkaloids Exemplified With Vindoline Trimer: Advantages and Limitations
inferred← citeshttps://doi.org/10.1002/mrc.5518openalex-snapshot
Revisiting the Structure of Cacospongionolide E: An Approach Based on Empirical Rules and NMR Calculations
inferred← citeshttps://doi.org/10.1002/mrc.5519openalex-snapshot
Complete 1H and 13C NMR Assignment of the ent‐Labdane 2α‐Hydroxyeperuic Acid Combining Conventional NMR Methods and HiFSA
inferred← citeshttps://doi.org/10.1002/mrc.70041openalex-snapshot
An Empirical Equation to Transform 11 B GIAO‐Calculated Absolute Shieldings ( σ , ppm) in Chemical Shifts ( δ , ppm)
inferred← citeshttps://doi.org/10.1002/mrc.70064openalex-snapshot
Residual Chemical Shift Anisotropies in the Structure Determination of Small Molecules
inferred← citeshttps://doi.org/10.1002/mrc.70076openalex-snapshot
C i SE: Chirality In Silico Structure Elucidation for Stereochemical Assignment of Natural and Synthetic Organic Compounds
inferred← citeshttps://doi.org/10.1002/nadc.201290119openalex-snapshot
Organische Chemie 2011
inferred← citeshttps://doi.org/10.1002/poc.4282openalex-snapshot
Using DP4+ probability for structure elucidation of sesquiterpenic lactones: The case of (−)‐Istanbulin A
inferred← citeshttps://doi.org/10.1002/ps.71179openalex-snapshot
Novel tetronamides derived from mucobromic acid: synthesis, structural elucidation, DFT calculations and phytotoxic activity
inferred← citeshttps://doi.org/10.1002/qua.24481openalex-snapshot
Jaguar: A high‐performance quantum chemistry software program with strengths in life and materials sciences
inferred← citeshttps://doi.org/10.1002/slct.73965openalex-snapshot
Combined DP4+, Network Pharmacology, and Docking Analysis of Bioactive Compounds From the Seaweed Sargassum polyporum
inferred← citeshttps://doi.org/10.1002/wcms.1185openalex-snapshot
Challenges in computational organic chemistry
inferred← citeshttps://doi.org/10.1002/wcms.1214openalex-snapshot
Addressing the stereochemistry of complex organic molecules by density functional theory‐ NMR
inferred← citeshttps://doi.org/10.1002/wcms.63openalex-snapshot
NMR spectroscopy: quantum‐chemical calculations
inferred← citeshttps://doi.org/10.1007/978-3-030-80560-9_1openalex-snapshot
Marine Biodiscovery in a Changing World
inferred← citeshttps://doi.org/10.1007/978-3-319-96172-9_2openalex-snapshot
Theory—3D Structural Information from NMR, Part 1
inferred← citeshttps://doi.org/10.1007/978-3-319-96172-9_3openalex-snapshot
Application of NOEs and 3JHH-Couplings in 3D Structure Determination
inferred← citeshttps://doi.org/10.1007/978-3-319-96172-9_4openalex-snapshot
Development of NMR Experiments for Determination of Long-Range J-Coupling Constants
inferred← citeshttps://doi.org/10.1007/978-3-642-34462-6_6openalex-snapshot
Computational 19F NMR. 1. General features
inferred← citeshttps://doi.org/10.1007/978-90-481-3834-0_10openalex-snapshot
Quantum Chemical Calculation of Chemical Shifts in the Stereochemical Determination of Organic Compounds: A Practical Approach
inferred← citeshttps://doi.org/10.1007/978-981-99-1714-3_2openalex-snapshot
Sarco/Endoplasmic Reticulum Ca2+-ATPase (SERCA) Inhibitors Isolated from Subtropical Marine Cyanobacteria in Japan
inferred← citeshttps://doi.org/10.1007/s00214-012-1140-zopenalex-snapshot
Computational 19F NMR. 1. General features
inferred← citeshttps://doi.org/10.1007/s00253-017-8351-0openalex-snapshot
New cryptotanshinone derivatives with anti-influenza A virus activities obtained via biotransformation by Mucor rouxii
inferred← citeshttps://doi.org/10.1007/s00253-020-10522-1openalex-snapshot
Genome-based mining of new antimicrobial meroterpenoids from the phytopathogenic fungus Bipolaris sorokiniana strain 11134
inferred← citeshttps://doi.org/10.1007/s00253-022-11914-1openalex-snapshot
Characterization of a bioactive meroterpenoid isolated from the marine-derived fungus Talaromyces sp.
inferred← citeshttps://doi.org/10.1007/s00723-024-01687-3openalex-snapshot
Differentiation of Cinchonine and Cinchonidine Derivatives Through 13C NMR Analysis of the Quinuclidine Ring
inferred← citeshttps://doi.org/10.1007/s00894-013-1964-zopenalex-snapshot
Conformational and NMR study of some furan derivatives by DFT methods
inferred← citeshttps://doi.org/10.1007/s00894-016-3079-9openalex-snapshot
Conformational and reactivity study of dithiophenyl-fucosyl ketals with theoretical chemical methods
inferred← citeshttps://doi.org/10.1007/s00894-025-06448-yopenalex-snapshot
Computation of 1H NMR chemical shifts: structural assessment of energetic materials
inferred← citeshttps://doi.org/10.1007/s10593-018-2279-xopenalex-snapshot
Addressing Stereochemistry of Heterocyclic Compounds by DFT NMR Calculations
inferred← citeshttps://doi.org/10.1007/s10822-011-9479-0openalex-snapshot
In silico prediction of acyl glucuronide reactivity
inferred← citeshttps://doi.org/10.1007/s11101-025-10096-8openalex-snapshot
Artificial intelligence driven approaches in phytochemical research: trends and prospects
inferred← citeshttps://doi.org/10.1007/s11418-019-01321-8openalex-snapshot
Computationally-assisted discovery and structure elucidation of natural products
inferred← citeshttps://doi.org/10.1007/s11418-023-01681-2openalex-snapshot
Eumitrins I–K: three new xanthone dimers from the lichen Usnea baileyi
inferred← citeshttps://doi.org/10.1007/s11418-023-01740-8openalex-snapshot
Isovincathicine from Catharanthus roseus induces apoptosis in A549 cells
inferred← citeshttps://doi.org/10.1007/s11418-023-01775-xopenalex-snapshot
Vincazalidine A, a unique bisindole alkaloid from Catharanthus roseus
inferred← citeshttps://doi.org/10.1007/s11418-024-01810-5openalex-snapshot
Proposal for structure revision of pinofuranoxin A through total syntheses of stereoisomers
inferred← citeshttps://doi.org/10.1007/s11418-026-02045-2openalex-snapshot
Longifoliols A–C, three unprecedented isopimarane derivatives from Callicarpa longifolia
inferred← citeshttps://doi.org/10.1007/s11426-022-1512-0openalex-snapshot
Frontier studies on natural products: moving toward paradigm shifts
inferred← citeshttps://doi.org/10.1007/s12272-020-01277-4openalex-snapshot
Structure elucidation of small organic molecules by contemporary computational chemistry methods
inferred← citeshttps://doi.org/10.1007/s12272-024-01486-1openalex-snapshot
New autophagy-modulating lanostane-type triterpenoids from a hallucinogenic poisonous mushroom Gymnopilus orientispectabilis
inferred← citeshttps://doi.org/10.1007/s13659-020-00264-yopenalex-snapshot
Bioactive Diarylheptanoids from Alpinia coriandriodora
inferred← citeshttps://doi.org/10.1007/s13659-025-00581-0openalex-snapshot
Three new 14-noreudesmane-type sesquiterpenoids from the roots of Hippophae rhamnoides
inferred← citeshttps://doi.org/10.1007/s13659-026-00616-0openalex-snapshot
New patchoulol- and guaiane-type sesquiterpenoids from Sanguisorba officinalis with anti-melanogenic activity
inferred← citeshttps://doi.org/10.1007/s13738-013-0288-3openalex-snapshot
Assignment of absolute configuration of holadyson by computed NMR chemical shifts
inferred← citeshttps://doi.org/10.1016/b978-0-12-397020-6.00001-5openalex-snapshot
Recent Advances in Nuclear Shielding Calculations
inferred← citeshttps://doi.org/10.1016/b978-0-443-40578-5.00013-1openalex-snapshot
Computation-enabled natural products drug discovery
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