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Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation

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inferred← citeshttps://doi.org/10.1016/j.bioorg.2026.110054openalex-snapshot

Structually diverse polyketides from an endolicheic fungus Leotiomycetes sp.: discovery of polyene γ-lactone derivatives and antibacterial aspyridone analogues

inferred← citeshttps://doi.org/10.1016/j.bmc.2019.07.021openalex-snapshot

Xanthone, benzophenone and bianthrone derivatives from the hypersaline lake-derived fungus Aspergillus wentii

inferred← citeshttps://doi.org/10.1016/j.bmc.2023.117366openalex-snapshot

Daphnanes diterpenes from the latex of Hura crepitans L. and their PKCζ-dependent anti-proliferative activity on colorectal cancer cells

inferred← citeshttps://doi.org/10.1016/j.carres.2019.01.011openalex-snapshot

On the effect of intramolecular H-bonding in the configurational assessment of polyhydroxylated compounds with computational methods. The hyacinthacines case

inferred← citeshttps://doi.org/10.1016/j.chemolab.2015.10.009openalex-snapshot

Conformational analysis from statistical treatment of 13C NMR chemical shifts

inferred← citeshttps://doi.org/10.1016/j.comptc.2024.114819openalex-snapshot

DFT-aided stereo-structural and electronic structure studies of poly-hydroxyl substituted chlorophyllous molecules

inferred← citeshttps://doi.org/10.1016/j.electacta.2022.141644openalex-snapshot

A benzo[a]phenazine-based redox species with highly reversible two-electron reaction for aqueous organic redox flow batteries

inferred← citeshttps://doi.org/10.1016/j.fitote.2019.04.001openalex-snapshot

Further terpenoids from Euphorbia tirucalli

inferred← citeshttps://doi.org/10.1016/j.fitote.2019.104197openalex-snapshot

Acidic and hepatic derivatives of bioactive clerodane diterpenes casearins J and O

inferred← citeshttps://doi.org/10.1016/j.fitote.2020.104811openalex-snapshot

Chlorinated bianthrones from the cyanolichen Nephroma laevigatum

inferred← citeshttps://doi.org/10.1016/j.fitote.2023.105671openalex-snapshot

Seven new secondary metabolites isolated from roots of Lespedeza bicolor

inferred← citeshttps://doi.org/10.1016/j.fitote.2024.106190openalex-snapshot

Neo-5,10-seco-clerodane diterpenoids from Schnabelia terniflora

inferred← citeshttps://doi.org/10.1016/j.jep.2026.122451openalex-snapshot

Neuroprotective eremophilane sesquiterpenoids from Ligularia species attenuate glutamate-induced oxidative stress via MAPK signaling

inferred← citeshttps://doi.org/10.1016/j.jgr.2021.09.004openalex-snapshot

Identification of anti-adipogenic withanolides from the roots of Indian ginseng (Withania somnifera)

inferred← citeshttps://doi.org/10.1016/j.jmr.2011.08.042openalex-snapshot

Conformational analysis of the chemical shifts for molecules containing diastereotopic methylene protons

inferred← citeshttps://doi.org/10.1016/j.microc.2024.111086openalex-snapshot

Research on hot spot tracking and development trend of NMR quantum chemical calculation in structure elucidation: A bibliometric analysis

inferred← citeshttps://doi.org/10.1016/j.molstruc.2010.11.057openalex-snapshot

Synthesis, mass spectral characterization, NMR analyses, and DFT calculations of 1-desoxymaquindox and 4-desoxymaquindox

inferred← citeshttps://doi.org/10.1016/j.molstruc.2013.01.063openalex-snapshot

A new series of Schiff bases derived from sulfa drugs and indole-3-carboxaldehyde: Synthesis, characterization, spectral and DFT computational studies

inferred← citeshttps://doi.org/10.1016/j.molstruc.2015.08.028openalex-snapshot

Isolation and stereochemical assignment of phthalides resulting from the Diels–Alder reaction between 5-isopropoxyfuran-2(5H)-one and cyclopentadiene

inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.03.112openalex-snapshot

Assigning the stereochemistry of syn and anti β-trimethylsiloxy-α-trimethylsilyl alkanoic acid silyl esters using GIAO 1H NMR chemical shift calculations

inferred← citeshttps://doi.org/10.1016/j.molstruc.2017.09.065openalex-snapshot

A novel alkaloid isolated from Crotalaria paulina and identified by NMR and DFT calculations

inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.03.050openalex-snapshot

Assignment of the relative and absolute stereochemistry of two novel epoxides using NMR and DFT-GIAO calculations

inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.06.007openalex-snapshot

Synthesis and spectroscopic characterization of cyclobutyl hydantoins

inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.10.064openalex-snapshot

Stereochemical assignment of four diastereoisomers of a maculalactone derivative by computational NMR calculations

inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.11.028openalex-snapshot

Spectroscopic and quantum chemical study of gossypol imine derivatives

inferred← citeshttps://doi.org/10.1016/j.molstruc.2018.11.085openalex-snapshot

Quantum mechanical approach for structure elucidation of novel halogenated sesquiterpene lactones

inferred← citeshttps://doi.org/10.1016/j.molstruc.2020.128157openalex-snapshot

Assignment of the relative stereochemistry of two novel vicinal dibromo compounds using NMR and DFT-GIAO calculations

inferred← citeshttps://doi.org/10.1016/j.molstruc.2022.132394openalex-snapshot

Structural elucidation of a novel pyrrolizidine alkaloid isolated from Crotalaria retusa L.

inferred← citeshttps://doi.org/10.1016/j.molstruc.2023.136171openalex-snapshot

Exploring pyrrolizidine alkaloids in Crotalaria paulina: Isolation and identification of a promising compound

inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.141179openalex-snapshot

Asymmetric synthesis of a chiral cyclic imide: Structure elucidation via spectrometric methods and DFT calculations, and biological assay

inferred← citeshttps://doi.org/10.1016/j.molstruc.2025.145032openalex-snapshot

On the structure of the anticoagulants acenocoumarol and warfarin: an NMR and theoretical study

inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.147096openalex-snapshot

New cyathane-type diterpenes from Cyathus striatus with anti-Aβ toxicity in Caenorhabditis elegans

inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.147692openalex-snapshot

Structure elucidation of a novel furanoeremophilane extracted from Senecio subpanduratus: an NMR and theoretical study

inferred← citeshttps://doi.org/10.1016/j.phytochem.2016.10.010openalex-snapshot

A grayanotox-9(11)-ene derivative from Rhododendron brachycarpum and its structural assignment via a protocol combining NMR and DP4 plus application

inferred← citeshttps://doi.org/10.1016/j.phytochem.2022.113205openalex-snapshot

Reassignment of the structures of pestalopyrones A–D

inferred← citeshttps://doi.org/10.1016/j.phytochem.2023.113950openalex-snapshot

Structurally diverse rearranged sesquiterpenoids, including a pair of rare tautomers, from the aerial parts of Daphne penicillata

inferred← citeshttps://doi.org/10.1016/j.phytochem.2024.114017openalex-snapshot

Isolation and absolute configuration of alkylpyridine alkaloids from the marine sponge Hippospongia lachne

inferred← citeshttps://doi.org/10.1016/j.phytochem.2026.115001openalex-snapshot

Megastigmane sesquiterpenoids from the leaves of Gaultheria fragrantissima and their bioactivity evaluation

inferred← citeshttps://doi.org/10.1016/j.phytol.2019.09.002openalex-snapshot

C25 steroids from the marine mussel-derived fungus Penicillium ubiquetum MMS330

inferred← citeshttps://doi.org/10.1016/j.pnmrs.2016.04.001openalex-snapshot

Conformational analysis of small molecules: NMR and quantum mechanics calculations

inferred← citeshttps://doi.org/10.1016/j.tet.2010.06.022openalex-snapshot

The stereochemical assignment of acyclic polyols: a computational study of the NMR data of a library of stereopentad sequences from polyketide natural products

inferred← citeshttps://doi.org/10.1016/j.tet.2011.06.095openalex-snapshot

Three-component conformational equilibria of some flexible pyrrolidin-2-(thi)ones in solution by NMR data (δC, δH, and nJHH) and their DFT predictions: a confrontation of different approaches

inferred← citeshttps://doi.org/10.1016/j.tet.2014.07.070openalex-snapshot

Predicting cyclic peptide chemical shifts using quantum mechanical calculations

inferred← citeshttps://doi.org/10.1016/j.tet.2020.131197openalex-snapshot

DFT supported structural elucidations of seiridiasteriscane A, unique 15-nor-asteriscane and novel pestalotiopsin Congeners from Seiridium sp. KT3957

inferred← citeshttps://doi.org/10.1016/j.tet.2020.131827openalex-snapshot

Synthesis of aminal-type Lilium candidum alkaloids and lilaline; determination of their relative configuration by the concerted use of NMR spectroscopy and DFT conformational analysis

inferred← citeshttps://doi.org/10.1016/j.tet.2022.132673openalex-snapshot

Germacrane-type sesquiterpenoids from Illicium lanceolatum

inferred← citeshttps://doi.org/10.1016/j.tet.2025.134900openalex-snapshot

Synthesis and structure revision of wasulfisides: glucosyl disulfides isolated from wasabi

inferred← citeshttps://doi.org/10.1016/j.tetasy.2011.02.001openalex-snapshot

The determination of sulfoxide configuration in six-membered rings using NMR spectroscopy and DFT calculations

inferred← citeshttps://doi.org/10.1016/j.tetasy.2011.10.010openalex-snapshot

The determination of sulfoxide configuration in five-membered rings using NMR spectroscopy and DFT calculations

inferred← citeshttps://doi.org/10.1016/j.tetasy.2012.05.024openalex-snapshot

Synthetic approaches to 9-arylated Cinchona alkaloids: stereoselective addition of Grignard reagents to cinchonanones and hydroxylation of 9-phenylcinchonanes

inferred← citeshttps://doi.org/10.1016/j.tetlet.2011.04.021openalex-snapshot

DFT calculations induced a regiochemical outcome revision of the Diels–Alder reaction between levoglucosenone and isoprene

inferred← citeshttps://doi.org/10.1016/j.tetlet.2013.09.013openalex-snapshot

Inverse electron demand hetero-Diels–Alder reaction in preparing 1,4-benzodioxin from o-quinone and enamine

inferred← citeshttps://doi.org/10.1016/j.tetlet.2014.02.113openalex-snapshot

Asymmetric construction of substituted pyrrolidines via 1,3-dipolar cycloaddition of azomethine ylides and chiral acrylates derived from biomass

inferred← citeshttps://doi.org/10.1016/j.tetlet.2017.02.052openalex-snapshot

Sphaerialactonam, a γ-lactam–isochromanone from the Hawaiian endophytic fungus Paraphaeosphaeria sp. FT462

inferred← citeshttps://doi.org/10.1016/j.tetlet.2017.08.045openalex-snapshot

Antiplasmodial Securinega alkaloids from Phyllanthus fraternus: Discovery of natural (+)-allonorsecurinine

inferred← citeshttps://doi.org/10.1016/j.tetlet.2020.152548openalex-snapshot

Summary of DFT calculations coupled with current statistical and/or artificial neural network (ANN) methods to assist experimental NMR data in identifying diastereomeric structures

inferred← citeshttps://doi.org/10.1016/j.tetlet.2020.152736openalex-snapshot

Spirocollequins A and B, new alkaloids featuring a spirocyclic isoindolinone core, from Colletotrichum boninense AM-12-2

inferred← citeshttps://doi.org/10.1016/j.tetlet.2022.153924openalex-snapshot

Two New Dimeric Benzofuran Diastereomers from the Roots of Eupatorium Heterophyllum

inferred← citeshttps://doi.org/10.1021/acs.accounts.0c00365openalex-snapshot

NMR Calculations with Quantum Methods: Development of New Tools for Structural Elucidation and Beyond

inferred← citeshttps://doi.org/10.1021/acs.accounts.6c00045openalex-snapshot

From Covalent Systems to Bulk Phases: Addressing Structural Complexity with Computational NMR

inferred← citeshttps://doi.org/10.1021/acs.chemrestox.2c00407openalex-snapshot

Chemistry of Isoeugenol and Its Oxidation Products: Mechanism and Kinetics of Isoeugenol as a Skin Sensitizer

inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00177openalex-snapshot

The Chemistry of Phytoplankton

inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00344openalex-snapshot

Can Simulations and Modeling Decipher NMR Data for Conformational Equilibria? Arginine–Vasopressin

inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00741openalex-snapshot

Insight into the Interaction Mechanism of Nicotine, NNK, and NNN with Cytochrome P450 2A13 Based on Molecular Dynamics Simulation

inferred← citeshttps://doi.org/10.1021/acs.jctc.2c00055openalex-snapshot

Accurate Prediction of Nuclear Magnetic Resonance Parameters via the XYG3 Type of Doubly Hybrid Density Functionals

inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00477openalex-snapshot

Method Calibration or Data Fitting?

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.0c00828openalex-snapshot

Rapid Approaches for Assignment of the Relative Configuration in 1-Oxygenated 1,2-Diarylpropan-3-ols by 1H NMR Spectroscopy

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.0c01309openalex-snapshot

Opportunities and Limitations for Assigning Relative Configurations of Antibacterial Bislactones using GIAO NMR Shift Calculations

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.1c00298openalex-snapshot

Azaphilones from an Endophytic Penicillium sp. Prevent Neuronal Cell Death via Inhibition of MAPKs and Reduction of Bax/Bcl-2 Ratio

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.1c01012openalex-snapshot

Structure and Antimicrobial Activity of Rare Lactone Lipids from the Sooty Mold (Scorias spongiosa)

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.1c01014openalex-snapshot

Spirovetivane- and Eudesmane-Type Sesquiterpenoids Isolated from the Culture Media of Two Cyanobacterial Strains

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.2c00694openalex-snapshot

Structure Revision of Balsamisides A–D and Establishment of an Empirical Rule for Distinguishing Four Classes of Biflavonoids

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.4c00935openalex-snapshot

Triantaspirols A–C and Paraphaeolactone Cs from Paraphaeosphaeria sp. KT4192: Sensitivity of CP3 in Distinguishing Close NMR Signals

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.4c01128openalex-snapshot

Iodide Enhances the Production of Pseurotin D over Pseurotin A by Inverting the Preference for the SN2 versus the SN2′ Product in the Final Nonenzymatic Step

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.5b00511openalex-snapshot

Advanced Structural Determination of Diterpene Esters Using Molecular Modeling and NMR Spectroscopy

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.5b00546openalex-snapshot

Absolute Configuration of (−)-Centratherin, a Sesquiterpenoid Lactone, Defined by Means of Chiroptical Spectroscopy

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.5c01421openalex-snapshot

Configurational Assignment of Epoxides Using HMBC: DFT-Based Development, Experimental Validation, Scope, and Limitations

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.6b00522openalex-snapshot

Stereoselective Synthesis of (+)-Annuionone A and (−)-Annuionone B

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.7b00111openalex-snapshot

Bioactive Triterpenoids from the Twigs of Chaenomeles sinensis

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.7b00328openalex-snapshot

Thalassosamide, a Siderophore Discovered from the Marine-Derived Bacterium Thalassospira profundimaris

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.7b00681openalex-snapshot

Targeted Isolation of Monoterpene Indole Alkaloids from Palicourea sessilis

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.7b00957openalex-snapshot

Resolving the (19 R ) Absolute Configuration of Lanciferine, a Monoterpene Indole Alkaloid from Alstonia boulindaensis

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.8b00121openalex-snapshot

Cyclopeptides from the Sponge Stylissa flabelliformis

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.8b00245openalex-snapshot

Structural Characterization of Terpenoids from Abies holophylla Using Computational and Statistical Methods and Their Biological Activities

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.8b00570openalex-snapshot

Rare Thioglycosides from the Roots of Wasabia japonica

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.8b00571openalex-snapshot

(+)- and (−)-Alternarilactone A: Enantiomers with a Diepoxy-Cage-like Scaffold from an Endophytic Alternaria sp.

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.9b00776openalex-snapshot

Resorcinosides A and B, Glycosylated Alkylresorcinols from a Marine-Derived Strain of the Fungus Penicillium janthinellum

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.9b00808openalex-snapshot

Phallusialides A–E, Pyrrole-Derived Alkaloids Discovered from a Marine-Derived Micromonospora sp. Bacterium Using MS-Based Metabolomics Approaches

inferred← citeshttps://doi.org/10.1021/acs.joc.0c00581openalex-snapshot

Hypervalent Iodine Mediated Oxidative Cyclization of Acrylamide N-Carbamates to 5,5-Disubstituted Oxazolidine-2,4-diones

inferred← citeshttps://doi.org/10.1021/acs.joc.0c01451openalex-snapshot

GIAO 13C NMR Calculation with Sorted Training Sets Improves Accuracy and Reliability for Structural Assignation

inferred← citeshttps://doi.org/10.1021/acs.joc.0c02378openalex-snapshot

Cyclohelminthol CPs: Scope and Limitations of Density Functional Theory-Based Structural Elucidation of Natural Products

inferred← citeshttps://doi.org/10.1021/acs.joc.1c01880openalex-snapshot

Three Unusual Sesquiterpenes with Distinctive Ring Skeletons from Daphne penicillata Uncovered by Molecular Networking Strategies

inferred← citeshttps://doi.org/10.1021/acs.joc.3c00765openalex-snapshot

Resolving a Natural Product Cold Case: Elucidation of Fusapyrone Structure and Absolute Configuration and Demonstration of Their Fungal Biofilm Disrupting Properties

inferred← citeshttps://doi.org/10.1021/acs.joc.4c00602openalex-snapshot

Utilization of 13 C NMR Carbon Shifts for the Attribution of Diastereomers in Methyl-Substituted Cyclohexanes

inferred← citeshttps://doi.org/10.1021/acs.joc.4c00739openalex-snapshot

Magterpenes A–C: Three Meroterpenoids with an Unprecedented 6/6/6/6/6 Polycyclic Skeleton Extracted from Magnolia officinalis Rehd. et Wils

inferred← citeshttps://doi.org/10.1021/acs.joc.4c02510openalex-snapshot

Filicinic Acid-Based Meroterpenoids with Antiproliferative Activity against Prostate Cancer PC-3 Cells from Dryopteris wallichiana

inferred← citeshttps://doi.org/10.1021/acs.joc.5b01663openalex-snapshot

GIAO C–H COSY Simulations Merged with Artificial Neural Networks Pattern Recognition Analysis. Pushing the Structural Validation a Step Forward

inferred← citeshttps://doi.org/10.1021/acs.joc.5b02396openalex-snapshot

Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts

inferred← citeshttps://doi.org/10.1021/acs.joc.5b02680openalex-snapshot

Organocatalytic Asymmetric Biginelli-like Reaction Involving Isatin

inferred← citeshttps://doi.org/10.1021/acs.joc.5c00600openalex-snapshot

Computationally Assisted Stereochemical Elucidation of Intermediates Encountered En Route to Pyrrole-Imidazole Natural Products: NMR Chemical Shift Calculations Utilizing CREST/DP4+ Applied to Oxidative Spirocyclizations of Tetrahydrobenzimidazoles

inferred← citeshttps://doi.org/10.1021/acs.joc.5c01969openalex-snapshot

Rapid Discovery of Guaiane-Type Sesquiterpenoids with Rare Ring Skeletons from Daphne aurantiaca using Molecular Networking Together with MS-DIAL and Self-Built Database

inferred← citeshttps://doi.org/10.1021/acs.joc.5c01979openalex-snapshot

Mending Ties with Halogens. HALO–DP4+: An Approach for DP4+ Calculations in Organohalogenated Molecules

inferred← citeshttps://doi.org/10.1021/acs.joc.6b02129openalex-snapshot

Determination of the Relative Configuration of Terminal and Spiroepoxides by Computational Methods. Advantages of the Inclusion of Unscaled Data

inferred← citeshttps://doi.org/10.1021/acs.joc.7b01656openalex-snapshot

Ring-Fused Cyclic Aminals from Tetrahydro-β-carboline-Based Dipeptide Compounds

inferred← citeshttps://doi.org/10.1021/acs.joc.8b01749openalex-snapshot

General Quantum-Based NMR Method for the Assignment of Absolute Configuration by Single or Double Derivatization: Scope and Limitations

inferred← citeshttps://doi.org/10.1021/acs.joc.8b02975openalex-snapshot

Structure Determination of a Chloroenyne from Laurencia majuscula Using Computational Methods and Total Synthesis

inferred← citeshttps://doi.org/10.1021/acs.joc.9b00466openalex-snapshot

Absolute Configurations of Synthetic Molecular Scaffolds from Vibrational CD Spectroscopy

inferred← citeshttps://doi.org/10.1021/acs.joc.9b03129openalex-snapshot

DFT/NMR Approach for the Configuration Assignment of Groups of Stereoisomers by the Combination and Comparison of Experimental and Predicted Sets of Data

inferred← citeshttps://doi.org/10.1021/acs.jpca.0c02873openalex-snapshot

xOPBE: A Specialized Functional for Accurate Prediction of 13C Chemical Shifts

inferred← citeshttps://doi.org/10.1021/acs.jpca.6b10457openalex-snapshot

A Benefit of Using the IDSCRF- over UFF-Radii Cavities and Why Joint Correlations of NMR Chemical Shifts Can Be Advantageous: Condensed Pyridines as an IEF-PCM/GIAO/DFT Case Study

inferred← citeshttps://doi.org/10.1021/acs.jpcb.5c05500openalex-snapshot

129 Xe Nuclear Magnetic Resonance in Polymeric Membranes: A Computational Study of the Effect of Pore Size and Void Distribution on the Xenon Chemical Shift

inferred← citeshttps://doi.org/10.1021/acs.jpcc.7b11221openalex-snapshot

Assessing the Structure of Octastate Molecular Switches Using 1H NMR Density Functional Theory Calculations

inferred← citeshttps://doi.org/10.1021/acs.orglett.0c01155openalex-snapshot

Quantum Mechanical–NMR-Aided Configuration and Conformation of Two Unreported Macrocycles Isolated from the Soft Coral Lobophytum sp.: Energy Calculations versus Coupling Constants

inferred← citeshttps://doi.org/10.1021/acs.orglett.1c02650openalex-snapshot

Synthesis of the C1–C27 Fragment of Stambomycin D Validates Modular Polyketide Synthase-Based Stereochemical Assignments

inferred← citeshttps://doi.org/10.1021/acs.orglett.4c00203openalex-snapshot

Stereoselective Preparation of the Tricyclic Hexasubstituted Spirocyclopropane Core of Cyclohelminthol X

inferred← citeshttps://doi.org/10.1021/acs.orglett.4c03766openalex-snapshot

Diastereoselective Substitution Reactions of Acyclic Acetals Controlled by Remote Participation of an Acyloxy Group

inferred← citeshttps://doi.org/10.1021/acs.orglett.6c00328openalex-snapshot

Computation-Enhanced Structure Elucidation of Cyclopropane-Containing Polyketides Ikeiamides A–M

inferred← citeshttps://doi.org/10.1021/acs.orglett.9b01193openalex-snapshot

Combining the Power of J Coupling and DP4 Analysis on Stereochemical Assignments: The J -DP4 Methods

inferred← citeshttps://doi.org/10.1021/acs.orglett.9b01440openalex-snapshot

Meroindenon and Merochlorins E and F, Antibacterial Meroterpenoids from a Marine-Derived Sediment Bacterium of the Genus Streptomyces

inferred← citeshttps://doi.org/10.1021/acsomega.2c07962openalex-snapshot

New Anti-Inflammatory β-Resorcylic Acid Lactones Derived from an Endophytic Fungus, Colletotrichum sp.

inferred← citeshttps://doi.org/10.1021/acsomega.5c01292openalex-snapshot

New Cyclopeptide and γ-Butyrolactone Derivatives from an Endophytic Strain of Cophinforma mamane

inferred← citeshttps://doi.org/10.1021/cr200106vopenalex-snapshot

Computational Prediction of 1 H and 13 C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

inferred← citeshttps://doi.org/10.1021/ja105035ropenalex-snapshot

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

inferred← citeshttps://doi.org/10.1021/ja201108aopenalex-snapshot

Addressing the Stereochemistry of Complex Organic Molecules by Density Functional Theory-NMR: Vannusal B in Retrospective

inferred← citeshttps://doi.org/10.1021/ja202254xopenalex-snapshot

1H NMR Chemical Shift Calculations as a Probe of Supramolecular Host–Guest Geometry

inferred← citeshttps://doi.org/10.1021/ja304554eopenalex-snapshot

Total Synthesis and Structure Confirmation of Elatenyne: Success of Computational Methods for NMR Prediction with Highly Flexible Diastereomers

inferred← citeshttps://doi.org/10.1021/jacs.0c06354openalex-snapshot

Convergent Total Synthesis of Hikizimycin Enabled by Intermolecular Radical Addition to Aldehyde

inferred← citeshttps://doi.org/10.1021/jm401407wopenalex-snapshot

Stereochemistry of the Tadalafil Diastereoisomers: A Critical Assessment of Vibrational Circular Dichroism, Electronic Circular Dichroism, and Optical Rotatory Dispersion

inferred← citeshttps://doi.org/10.1021/jo102474uopenalex-snapshot

BH3-Promoted Stereoselective β-Lithiation of N-Alkyl-2-phenylaziridines

inferred← citeshttps://doi.org/10.1021/jo200637gopenalex-snapshot

Vicinal 1H–1H NMR Coupling Constants from Density Functional Theory as Reliable Tools for Stereochemical Analysis of Highly Flexible Multichiral Center Molecules

inferred← citeshttps://doi.org/10.1021/jo3008447openalex-snapshot

Application of the Multi-standard Methodology for Calculating 1H NMR Chemical Shifts

inferred← citeshttps://doi.org/10.1021/jo401833bopenalex-snapshot

Improving the Accuracy of Computed 13C NMR Shift Predictions by Specific Environment Error Correction: Fragment Referencing

inferred← citeshttps://doi.org/10.1021/jo402627sopenalex-snapshot

Analysis of Seven-Membered Lactones by Computational NMR Methods: Proton NMR Chemical Shift Data are More Discriminating than Carbon

inferred← citeshttps://doi.org/10.1021/jo500678kopenalex-snapshot

13C NMR Analysis of 3,6-Dihydro-2H-pyrans: Assignment of Remote Stereochemistry Using Axial Shielding Effects

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