On the public citation graph

Structure Validation of Complex Natural Products: Time to Change the Paradigm. What did Synthesis of Alstofolinine A Prove?

https://doi.org/10.1021/acs.joc.9b00969

0 signed · 50 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.

Claim with ORCID

Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.

See reference health

What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/anie.201612454openalex-snapshot

Computer‐Assisted 3D Structure Elucidation of Natural Products using Residual Dipolar Couplings

inferredcites →https://doi.org/10.1002/anie.201900156openalex-snapshot

Total Synthesis of (−)‐Alstofolinine A through a Furan Oxidation/Rearrangement and Indole Nucleophilic Cyclization Cascade

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/10.1016/j.phytochem.2013.11.014openalex-snapshot

Macroline, akuammiline, sarpagine, and ajmaline alkaloids from Alstonia macrophylla

inferredcites →https://doi.org/10.1021/acs.jctc.5b00856openalex-snapshot

Enhancing NMR Prediction for Organic Compounds Using Molecular Dynamics

inferredcites →https://doi.org/10.1021/acs.jnatprod.6b00799openalex-snapshot

Synergistic Combination of CASE Algorithms and DFT Chemical Shift Predictions: A Powerful Approach for Structure Elucidation, Verification, and Revision

inferredcites →https://doi.org/10.1021/acs.jnatprod.7b00926openalex-snapshot

Computer-Assisted 3D Structure Elucidation (CASE-3D) of Natural Products Combining Isotropic and Anisotropic NMR Parameters

inferredcites →https://doi.org/10.1021/acs.joc.5b00619openalex-snapshot

Minimalist Relativistic Force Field: Prediction of Proton–Proton Coupling Constants in 1H NMR Spectra Is Perfected with NBO Hybridization Parameters

inferredcites →https://doi.org/10.1021/acs.joc.5b02001openalex-snapshot

Relativistic Force Field: Parametrization of 13C–1H Nuclear Spin–Spin Coupling Constants

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.7b00188openalex-snapshot

High-Throughput in Silico Structure Validation and Revision of Halogenated Natural Products Is Enabled by Parametric Corrections to DFT-Computed 13 C NMR Chemical Shifts and Spin–Spin Coupling Constants

inferredcites →https://doi.org/10.1021/acs.joc.7b02018openalex-snapshot

Triquinanes and Related Sesquiterpenes Revisited Computationally: Structure Corrections of Hirsutanols B and D, Hirsutenol E, Cucumin B, Antrodins C–E, Chondroterpenes A and H, Chondrosterins C and E, Dichrocephone A, and Pethybrene

inferredcites →https://doi.org/10.1021/acs.joc.8b01027openalex-snapshot

Addressing the Challenges of Structure Elucidation in Natural Products Possessing the Oxirane Moiety

inferredcites →https://doi.org/10.1021/acs.orglett.9b01193openalex-snapshot

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

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/ja105035ropenalex-snapshot

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

inferredcites →https://doi.org/10.1021/jacs.6b04082openalex-snapshot

Determination of Relative Configuration from Residual Chemical Shift Anisotropy

inferredcites →https://doi.org/10.1021/jo200513qopenalex-snapshot

Quantum-Chemical Simulation of 1H NMR Spectra. 2. Comparison of DFT-Based Procedures for Computing Proton–Proton Coupling Constants in Organic Molecules

inferredcites →https://doi.org/10.1021/jo501781bopenalex-snapshot

Relativistic Force Field: Parametric Computations of Proton–Proton Coupling Constants in 1H NMR Spectra

inferredcites →https://doi.org/10.1039/c002332aopenalex-snapshot

Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems

inferredcites →https://doi.org/10.1126/science.aam5349openalex-snapshot

Unequivocal determination of complex molecular structures using anisotropic NMR measurements

What points at this work

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

inferred← citeshttps://doi.org/10.1016/j.phytochem.2021.112839zenodo-depositor-declared

Squamins C–F, four cyclopeptides from the seeds of Annona globiflora

inferred← citeshttps://doi.org/10.1002/ajoc.202000267openalex-snapshot

Total Synthesis of Alstofolinine A

inferred← citeshttps://doi.org/10.1002/ceur.202500345openalex-snapshot

Total Synthesis and Complete Stereochemical Assignment of Amphirionin‐5, a Potent Natural Osteoblasts Proliferator

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/mrc.70055openalex-snapshot

Conformational Analysis and NMR Data Assignment of Taraxerone Isolated From Cnidoscolus aconitifolius (Chaya)

inferred← citeshttps://doi.org/10.1016/b978-0-443-16102-5.00016-xopenalex-snapshot

Prediction of structure based on spectral data using computational techniques

inferred← citeshttps://doi.org/10.1016/j.bioorg.2020.104223openalex-snapshot

Rare new bicyclic cembranoid ethers and a novel trihydroxy prenylated guaiane from the Xisha soft coral Lobophytum sp

inferred← citeshttps://doi.org/10.1016/j.mencom.2021.04.007openalex-snapshot

Structure revision of ent-kaurane diterpenoids, isoserrins A, B, and D, enabled by DU8+ computation of their NMR spectral data

inferred← citeshttps://doi.org/10.1016/j.phytol.2023.01.011openalex-snapshot

(-)-Amarbellisine is none other than (-)-montanine: A CASE-3D and dereplication NMR study

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.chemrev.0c00901openalex-snapshot

Quantum Chemistry Calculations for Metabolomics

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.0c00691openalex-snapshot

Computationally Assisted Structural Revision of Flavoalkaloids with a Seven-Membered Ring: Aquiledine, Isoaquiledine, and Cheliensisine

inferred← citeshttps://doi.org/10.1021/acs.jnatprod.3c01229openalex-snapshot

When Synthesis Gets It Wrong: Unexpected Epimerization Using PyBOP in the Synthesis of the Cyclic Peptide Thermoactinoamide A

inferred← citeshttps://doi.org/10.1021/acs.joc.0c01563openalex-snapshot

In Silico Reassignment of (+)-Diplopyrone by NMR Calculations: Use of a DP4/J-DP4/DP4+/DIP Tandem to Revise Both Relative and Absolute Configuration

inferred← citeshttps://doi.org/10.1021/acs.joc.1c01218openalex-snapshot

Litosetoenins A–E, Diterpenoids from the Soft Coral Litophyton setoensis , Backbone-Rearranged through Divergent Cyclization Achieved by Epoxide Reactivity Inversion

inferred← citeshttps://doi.org/10.1021/acs.joc.2c00169openalex-snapshot

DU8ML: Machine Learning-Augmented Density Functional Theory Nuclear Magnetic Resonance Computations for High-Throughput In Silico Solution Structure Validation and Revision of Complex Alkaloids

inferred← citeshttps://doi.org/10.1021/acs.joc.3c01738openalex-snapshot

Road Map Toward Computer-Guided Total Synthesis of Natural Products. The Dysiherbol A Case Study: What if Serendipity Hadn’t Intervened?

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.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.0c03156openalex-snapshot

Biomimetic Synthesis Enables the Structure Revision of Littordials E and F and Drychampone B

inferred← citeshttps://doi.org/10.1021/acs.orglett.0c03437openalex-snapshot

Prorocentroic Acid, a Neuroactive Super-Carbon-Chain Compound from the Dinoflagellate Prorocentrum hoffmannianum

inferred← citeshttps://doi.org/10.1021/acs.orglett.0c04016openalex-snapshot

Are Computational Methods Useful for Structure Elucidation of Large and Flexible Molecules? Belizentrin as a Case Study

inferred← citeshttps://doi.org/10.1021/acsomega.3c06299openalex-snapshot

OSMAC Approach and Cocultivation for the Induction of Secondary Metabolism of the Fungus Pleotrichocladium opacum

inferred← citeshttps://doi.org/10.1021/jacs.5c11010openalex-snapshot

Divergent Total Syntheses of Elisapterane and Relevant Diterpenoids Assisted by In Silico Structure Reassignment

inferred← citeshttps://doi.org/10.1039/d0sc06021fopenalex-snapshot

Total synthesis and complete configurational assignment of amphirionin-2

inferred← citeshttps://doi.org/10.1039/d1np00030fopenalex-snapshot

A critical review on the use of DP4+ in the structural elucidation of natural products: the good, the bad and the ugly. A practical guide

inferred← citeshttps://doi.org/10.1039/d1sc04406kopenalex-snapshot

The DP5 probability, quantification and visualisation of structural uncertainty in single molecules

inferred← citeshttps://doi.org/10.1039/d6cc05068aopenalex-snapshot

Total synthesis as a critical tool for structural revision of natural products

inferred← citeshttps://doi.org/10.3390/md20110699openalex-snapshot

May the Force (Field) Be with You: On the Importance of Conformational Searches in the Prediction of NMR Chemical Shifts

Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.