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

https://doi.org/10.1021/acs.joc.0c02378
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Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/1521-3765(20020715)8:14<3233::aid-chem3233>3.0.co;2-0openalex-snapshot
Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.
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Comprehensive Chiroptical Spectroscopy
inferredcites →https://doi.org/10.1002/anie.201902777openalex-snapshot
Reassignments and Corroborations of Oxo‐Bridged Natural Products Directed by OSE and DU8+ NMR Computation
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Toward the Complete Prediction of the 1H and 13C NMR Spectra of Complex Organic Molecules by DFT Methods: Application to Natural Substances
inferredcites →https://doi.org/10.1002/chem.201601150openalex-snapshot
Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations
inferredcites →https://doi.org/10.1002/chir.22138openalex-snapshot
SpecDis: Quantifying the Comparison of Calculated and Experimental Electronic Circular Dichroism Spectra
inferredcites →https://doi.org/10.1002/chir.22600openalex-snapshot
Good Computational Practice in the Assignment of Absolute Configurations by TDDFT Calculations of ECD Spectra
inferredcites →https://doi.org/10.1002/chir.23151openalex-snapshot
DFT calculation–assisted stereo‐structural assignment of arundifungin
inferredcites →https://doi.org/10.1002/qua.22829openalex-snapshot
Fourteen easy lessons in density functional theory
inferredcites →https://doi.org/10.1007/s11418-013-0768-xopenalex-snapshot
Circular dichroism calculation for natural products
inferredcites →https://doi.org/10.1016/j.jmr.2011.08.020openalex-snapshot
The ‘DANTE’ experiment
inferredcites →https://doi.org/10.1016/j.tet.2016.01.036openalex-snapshot
Isolation, absolute structures, and biological properties of cyclohelminthols I–IV from Helminthosporium velutinum yone96
inferredcites →https://doi.org/10.1016/j.tet.2019.04.018openalex-snapshot
Neomacrophorin and premacrophorin congeners from Trichoderma sp. 1212-03
inferredcites →https://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
inferredcites →https://doi.org/10.1016/j.trechm.2020.02.005openalex-snapshot
Status and Challenges of Density Functional Theory
inferredcites →https://doi.org/10.1021/acs.accounts.0c00365openalex-snapshot
NMR Calculations with Quantum Methods: Development of New Tools for Structural Elucidation and Beyond
inferredcites →https://doi.org/10.1021/acs.jnatprod.7b00066openalex-snapshot
Antifungal and Cytotoxic β-Resorcylic Acid Lactones from a Paecilomyces Species
inferredcites →https://doi.org/10.1021/acs.jnatprod.8b00823openalex-snapshot
Macrocyclic Trichothecene Mycotoxins from a Deadly Poisonous Mushroom, Podostroma cornu-damae
inferredcites →https://doi.org/10.1021/acs.jnatprod.9b00603openalex-snapshot
Efficient Protocol for Accurately Calculating 13 C Chemical Shifts of Conformationally Flexible Natural Products: Scope, Assessment, and Limitations
inferredcites →https://doi.org/10.1021/acs.joc.0c01451openalex-snapshot
GIAO 13C NMR Calculation with Sorted Training Sets Improves Accuracy and Reliability for Structural Assignation
inferredcites →https://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
inferredcites →https://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
inferredcites →https://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
inferredcites →https://doi.org/10.1021/acs.joc.7b00393openalex-snapshot
Cyclohelminthol X, a Hexa-Substituted Spirocyclopropane from Helminthosporium velutinum yone96: Structural Elucidation, Electronic Circular Dichroism Analysis, and Biological Properties
inferredcites →https://doi.org/10.1021/acs.joc.8b00727openalex-snapshot
Cyclohelminthols Y1–Y4 Metabolites Possessing Two Spirocyclopropanes in Their Structure
inferredcites →https://doi.org/10.1021/acs.orglett.0c01001openalex-snapshot
The Risks of Automation: A Study on DFT Energy Miscalculations and Its Consequences in NMR-based Structural Elucidation
inferredcites →https://doi.org/10.1021/acs.orglett.9b02552openalex-snapshot
Xylarichalasin A, a Halogenated Hexacyclic Cytochalasan from the Fungus Xylaria cf. curta
inferredcites →https://doi.org/10.1021/ar50056a001openalex-snapshot
Exciton chirality method and its application to configurational and conformational studies of natural products
inferredcites →https://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
inferredcites →https://doi.org/10.1021/cr200107zopenalex-snapshot
Challenges for Density Functional Theory
inferredcites →https://doi.org/10.1021/ct600166uopenalex-snapshot
The Basis Set Convergence of Spin−Spin Coupling Constants Calculated by Density Functional Methods
inferredcites →https://doi.org/10.1021/ja00770a030openalex-snapshot
Carbon-13 magnetic resonance. XXI. Steric interactions in the methylcyclohexanes
inferredcites →https://doi.org/10.1021/ja105035ropenalex-snapshot
Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability
inferredcites →https://doi.org/10.1021/ja300522yopenalex-snapshot
Theoretical and Experimental Investigations of Circular Dichroism and Absolute Configuration Determination of Chiral Anthracene Photodimers
inferredcites →https://doi.org/10.1021/jacs.6b10452openalex-snapshot
Biochemical Characterization of a Eukaryotic Decalin-Forming Diels–Alderase
inferredcites →https://doi.org/10.1021/jacs.7b02432openalex-snapshot
Collaborative Biosynthesis of Maleimide- and Succinimide-Containing Natural Products by Fungal Polyketide Megasynthases
inferredcites →https://doi.org/10.1021/jo00029a053openalex-snapshot
Elucidation of the relative and absolute stereochemistry of lobatriene, a marine diterpene, by a modified Mosher method
inferredcites →https://doi.org/10.1021/jo900408dopenalex-snapshot
Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation
inferredcites →https://doi.org/10.1021/jo901175sopenalex-snapshot
Density Functional Theory Calculations of the Optical Rotation and Electronic Circular Dichroism: The Absolute Configuration of the Highly Flexible trans-Isocytoxazone Revised
inferredcites →https://doi.org/10.1021/np300770sopenalex-snapshot
Absolute Configurations of Fungal and Plant Metabolites by Chiroptical Methods. ORD, ECD, and VCD Studies on Phyllostin, Scytolide, and Oxysporone
inferredcites →https://doi.org/10.1021/np400480popenalex-snapshot
Asteriscane-Type Sesquiterpenoids from the Soft Coral Sinularia capillosa
inferredcites →https://doi.org/10.1039/b508541aopenalex-snapshot
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
inferredcites →https://doi.org/10.1039/c3np70028copenalex-snapshot
Walking in the woods with quantum chemistry – applications of quantum chemical calculations in natural products research
inferredcites →https://doi.org/10.1039/c3ob40843dopenalex-snapshot
Successful combination of computationally inexpensive GIAO 13C NMR calculations and artificial neural network pattern recognition: a new strategy for simple and rapid detection of structural misassignments
inferredcites →https://doi.org/10.1063/1.4704546openalex-snapshot
Perspective on density functional theory
inferredcites →https://doi.org/10.1063/1.473946openalex-snapshot
Comment on “Concerning the applicability of density functional methods to atomic and molecular negative ions” [J. Chem. Phys. 105, 862 (1996)]
inferredcites →https://doi.org/10.1246/bcsj.20200069openalex-snapshot
DFT Supported Structural Revision of Seiricardines
inferredcites →https://doi.org/10.3390/md10061266openalex-snapshot
Purpurogemutantin and Purpurogemutantidin, New Drimenyl Cyclohexenone Derivatives Produced by a Mutant Obtained by Diethyl Sulfate Mutagenesis of a Marine-Derived Penicillium purpurogenum G59

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Incoming claims: where this work appears in other papers’ reference lists and arguments.

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inferred← citeshttps://doi.org/10.1007/s13659-023-00381-4openalex-snapshot
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inferred← citeshttps://doi.org/10.1021/acs.jnatprod.1c00913openalex-snapshot
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Configurational Assignment of Epoxides Using HMBC: DFT-Based Development, Experimental Validation, Scope, and Limitations
inferred← citeshttps://doi.org/10.1021/acs.joc.1c00296openalex-snapshot
Stereochemistries and Biological Properties of Oligomycin A Diels–Alder Adducts
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Pseudocyclic Form of 4-Hydroxypyrrolidine-2-carboxanilide Podands with Trioxyethylene Chain: Modeling, Conformational Search, and NMR Analysis
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/acsestengg.3c00227openalex-snapshot
Computational Chemistry as Applied in Environmental Research: Opportunities and Challenges
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Stereochemical determination of NMR chemical shifts in marine terpenoids, antheliol and sangiangol B, using DFT calculations
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