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Efficient Protocol for Accurately Calculating 13 C Chemical Shifts of Conformationally Flexible Natural Products: Scope, Assessment, and Limitations

https://doi.org/10.1021/acs.jnatprod.9b00603
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Hymenosetin, a 3-decalinoyltetramic acid antibiotic from cultures of the ash dieback pathogen, Hymenoscyphus pseudoalbidus
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Phyllostictines A–D, oxazatricycloalkenones produced by Phyllosticta cirsii, a potential mycoherbicide for Cirsium arvense biocontrol
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A fifth-order perturbation comparison of electron correlation theories
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The structure of loliolide
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Panacene: An aromatic bromoallene from a sea hare (Aplysia brasiliana)
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Structural Revision and Biosynthesis of the Fungal Phytotoxins Phyllostictines A and B
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Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
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Total Synthesis of (−)-Hymenosetin
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Development of a 13C NMR Chemical Shift Prediction Procedure Using B3LYP/cc-pVDZ and Empirically Derived Systematic Error Correction Terms: A Computational Small Molecule Structure Elucidation Method
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Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements
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Computer Review of ChemDraw Ultra 12.0
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Approaching the Basis Set Limit in Density Functional Theory Calculations Using Dual Basis Sets without Diagonalization
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The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule
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New Cytotoxic 6,7-cis and 6,7-trans Configured Guaianolides from Warionia saharae
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Tirucallane, Apotirucallane, and Octanorapotirucallane Triterpenes of Simarouba amara
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Cytotoxic Benzo[j]fluoranthene Metabolites from Hypoxylon truncatum IFB-18, an Endophyte of Artemisia annua
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Diterpenes, Sesquiterpenes, and a C15-Acetogenin from the Marine Red Alga Laurencia mariannensis
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Mycoleptodiscins A and B, Cytotoxic Alkaloids from the Endophytic Fungus Mycoleptodiscus sp. F0194
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5-Bromo-8-methoxy-1-methyl-β-carboline, an Alkaloid from the New Zealand Marine Bryozoan Pterocella vesiculosa
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New Cytotoxic Sesquiterpene Lactones fromWarionia saharae
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Classics in Spectroscopy

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inferred← citeshttps://doi.org/10.1021/jacs.1c01729openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/jacs.2c04459openalex-snapshot
Structural Determination, Total Synthesis, and Biological Activity of Iezoside, a Highly Potent Ca2+-ATPase Inhibitor from the Marine Cyanobacterium Leptochromothrix valpauliae
inferred← citeshttps://doi.org/10.1021/jacs.4c11661openalex-snapshot
Stereo-Differentiating Asymmetric Rh(I)-Catalyzed Pauson–Khand Reaction: A DFT-Informed Approach to Thapsigargin Stereoisomers
inferred← citeshttps://doi.org/10.1021/jacs.5c07148openalex-snapshot
Total Synthesis of Chartelline C
inferred← citeshttps://doi.org/10.1021/jacs.5c10325openalex-snapshot
Total Synthesis of the Nominal Structure of (+)-Talaromyolide D
inferred← citeshttps://doi.org/10.1021/jacs.5c19112openalex-snapshot
Collective Total Synthesis of 12 C4-Oxygenated Cladiellins and Structure Elucidation of Cladieunicellin D and Cladielloides A/C
inferred← citeshttps://doi.org/10.1021/jacs.5c22076openalex-snapshot
Total Synthesis and Complete Stereochemical Assignment of the Marine Bromotriterpenoid (+)-Callicladol through a Combined Approach Using Model Syntheses and Nuclear Magnetic Resonance Calculations
inferred← citeshttps://doi.org/10.1021/prechem.3c00005openalex-snapshot
Elucidating Structures of Complex Organic Compounds Using a Machine Learning Model Based on the 13C NMR Chemical Shifts
inferred← citeshttps://doi.org/10.1038/s41557-022-01020-0openalex-snapshot
Genome-based discovery and total synthesis of janustatins, potent cytotoxins from a plant-associated bacterium
inferred← citeshttps://doi.org/10.1039/9781788010665-00001openalex-snapshot
Theory and computation of nuclear shielding
inferred← citeshttps://doi.org/10.1039/bk9781839167898-00306openalex-snapshot
Anisotropic NMR Methods: Orthogonal Verification of Novel and Complex Natural Product Structures
inferred← citeshttps://doi.org/10.1039/d0cc04679eopenalex-snapshot
Ganorbifates A and B from Ganoderma orbiforme , determined by DFT calculations of NMR data and ECD spectra
inferred← citeshttps://doi.org/10.1039/d1qo00034aopenalex-snapshot
Structural characterisation of natural products by means of quantum chemical calculations of NMR parameters: new insights
inferred← citeshttps://doi.org/10.1039/d2cp03205hopenalex-snapshot
Impact of solvent interactions on 1 H and 13 C chemical shifts investigated using DFT and a reference dataset recorded in CDCl 3 and CCl 4
inferred← citeshttps://doi.org/10.1039/d3ra04688eopenalex-snapshot
DFT approach towards accurate prediction of 1 H/ 13 C NMR chemical shifts for dipterocarpol oxime
inferred← citeshttps://doi.org/10.1039/d3ra06783aopenalex-snapshot
Evaluation of quantum chemistry calculation methods for conformational analysis of organic molecules using A -value estimation as a benchmark test
inferred← citeshttps://doi.org/10.1039/d5np00076aopenalex-snapshot
Highlights of cyanobacterial metabolites reported between 2021–2024
inferred← citeshttps://doi.org/10.1039/d6ob01174hopenalex-snapshot
Selective cleavage of N -(2-hydroxyalkyl)amides via oxazolidinone formation: application to chemical degradation of poecillastrin C
inferred← citeshttps://doi.org/10.1070/rcr5027openalex-snapshot
Computational NMR of natural products
inferred← citeshttps://doi.org/10.1080/14786419.2021.2023867openalex-snapshot
Synthesis and DFT-NMR-guided structure revision of cremenolide
inferred← citeshttps://doi.org/10.1080/14786419.2022.2147171openalex-snapshot
Stereochemical determination of NMR chemical shifts in marine terpenoids, antheliol and sangiangol B, using DFT calculations
inferred← citeshttps://doi.org/10.1080/14786419.2024.2445206openalex-snapshot
Lamellodysideol, a new flexible marine norditerpenoid from the Indonesian marine sponge Lamellodysidea herbacea
inferred← citeshttps://doi.org/10.1093/bbb/zbab103openalex-snapshot
Isolation and structural elucidation of novel fusicoccan dehydroxypericonicin A from Roussoella sp
inferred← citeshttps://doi.org/10.1093/bbb/zbad179openalex-snapshot
Advancement in structure elucidation of natural medium-sized lactones through synthesis and theoretical calculations
inferred← citeshttps://doi.org/10.1093/bbb/zbag042openalex-snapshot
Funginocarterphenyls A–C: thiazole-containing p -terphenyls from Paulkirkia sp. KT4190
inferred← citeshttps://doi.org/10.1093/bbb/zbag046openalex-snapshot
New abietane diterpenes from Origanum vulgare exhibiting lipase inhibitory activity
inferred← citeshttps://doi.org/10.1093/bbb/zbag099openalex-snapshot
Structural elucidation of micro-scale natural products through analytical and synthetic approaches
inferred← citeshttps://doi.org/10.1126/science.adl6163openalex-snapshot
An oxidative photocyclization approach to the synthesis of Securiflustra securifrons alkaloids
inferred← citeshttps://doi.org/10.1126/science.aea9310openalex-snapshot
Three-component assembly and structure-function relationships of (–)-gukulenin A
inferred← citeshttps://doi.org/10.1246/bcsj.20190168openalex-snapshot
Four Stereoisomers of 2-Aminomethyl-1-cyclopropanecarboxylic Acid: Synthesis and Biological Evaluation
inferred← citeshttps://doi.org/10.1246/bcsj.20200069openalex-snapshot
DFT Supported Structural Revision of Seiricardines
inferred← citeshttps://doi.org/10.1246/bcsj.20220063openalex-snapshot
Isolation, Identification, and DFT-Based Conformational Analysis of Sesquikarahanadienone and Its Congeners from Freshwater Dothideomycetes Neohelicascus Aquaticus KT4120
inferred← citeshttps://doi.org/10.1246/bcsj.20230025openalex-snapshot
Termination of the Chirality Confusion of Peribysins
inferred← citeshttps://doi.org/10.1246/cl.220371openalex-snapshot
Amitorin, a Cytotoxic Diterpenoid from a Sponge Halichondria sp.
inferred← citeshttps://doi.org/10.1248/cpb.c24-00144openalex-snapshot
Isolation and Structure Elucidation of JBIR-157, a Skeletally Novel Aromatic Polyketide Produced by the Heterologous Expression of a Cryptic Gene Cluster
inferred← citeshttps://doi.org/10.24820/ark.5550190.p011.135openalex-snapshot
Prediction of 15N NMR chemical shifts for nitrogenated aromatic compounds
inferred← citeshttps://doi.org/10.3389/fntpr.2023.1321043openalex-snapshot
Are we still chasing molecules that were never there? The role of quantum chemical simulations of NMR parameters in structural reassignment of natural products
inferred← citeshttps://doi.org/10.3389/fpls.2021.642848openalex-snapshot
Radical Coupling Reactions of Hydroxystilbene Glucosides and Coniferyl Alcohol: A Density Functional Theory Study
inferred← citeshttps://doi.org/10.3390/antiox10111760openalex-snapshot
Novel Photoinduced Squalene Cyclic Peroxide Identified, Detected, and Quantified in Human Skin Surface Lipids
inferred← citeshttps://doi.org/10.3390/biom14070780openalex-snapshot
Molecular Diversity from Longipinenes of Santolina viscosa Lag. through Acid Catalysis: Biocidal Activity
inferred← citeshttps://doi.org/10.3390/ijms24065572openalex-snapshot
Stereochemical Study of the Super Large Tetrakis Alkaloid Alasmontamine A by Means of an Advanced Computational NMR
inferred← citeshttps://doi.org/10.3390/ijms241914623openalex-snapshot
On the Efficiency of the Density Functional Theory (DFT)-Based Computational Protocol for 1H and 13C Nuclear Magnetic Resonance (NMR) Chemical Shifts of Natural Products: Studying the Accuracy of the pecS-n (n = 1, 2) Basis Sets
inferred← citeshttps://doi.org/10.3390/ijms27072949openalex-snapshot
Isolation and Characterization of Terpenoids with Promising Biopesticide Activity from Dittrichia viscosa (L.) Roots
inferred← citeshttps://doi.org/10.3390/ijms27198582openalex-snapshot
Green Foxtail-Derived Endophytic Fungus Chaetomium novozelandicum SV7 Produced Orsellinic Acid Ester Glycosides Active Against Rice Blast Pathogen
inferred← citeshttps://doi.org/10.3390/md20050333openalex-snapshot
Approaches to Configuration Determinations of Flexible Marine Natural Products: Advances and Prospects
inferred← citeshttps://doi.org/10.3390/md21090491openalex-snapshot
Two New Components from an Association of Marine Sponges Poecillastra sp. and Jaspis sp. and Their Inhibitory Effects on Biomarkers for Benign Prostatic Hyperplasia
inferred← citeshttps://doi.org/10.3390/md24090313openalex-snapshot
Proposed Biosynthesis and Molecular Targets of Manzamine Alkaloids from Acanthostrongylophora ingens (Phylum Porifera: Class Demospongiae)
inferred← citeshttps://doi.org/10.3390/molecules26144364openalex-snapshot
Cyclohumulanoid Sesquiterpenes from the Culture Broth of the Basidiomycetous Fungus Daedaleopsis tricolor
inferred← citeshttps://doi.org/10.3390/molecules26216328openalex-snapshot
Oxy-Polybrominated Diphenyl Ethers from the Indonesian Marine Sponge, Lamellodysidea herbacea: X-ray, SAR, and Computational Studies
inferred← citeshttps://doi.org/10.3390/molecules28062449openalex-snapshot
DELTA50: A Highly Accurate Database of Experimental 1H and 13C NMR Chemical Shifts Applied to DFT Benchmarking
inferred← citeshttps://doi.org/10.3390/sym13081462openalex-snapshot
Evaluation of (Z)-5-(Azulen-1-ylmethylene)-2-thioxothiazolidin-4-ones Properties Using Quantum Mechanical Calculations
inferred← citeshttps://doi.org/10.5059/yukigoseikyokaishi.81.554openalex-snapshot
Cyclic Tetrapeptide Natural Product Asperterrestide A: Total Synthesis and Structural Revision
inferred← citeshttps://doi.org/10.5059/yukigoseikyokaishi.82.178openalex-snapshot
Note for Higher Reliability of Structural Analysis by Spectral Calculations
inferred← citeshttps://doi.org/10.5059/yukigoseikyokaishi.82.922openalex-snapshot
Fascinated by the Unique Structure of Natural Products
inferred← citeshttps://doi.org/10.7324/japs.2024.172377openalex-snapshot
Stereochemical assignment of varicosenone, a merosteroid flexible side chain, from the Indonesian sea slug Phyllidia varicosa using NMR and DFT-based NMR calculations
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