ArticleThe Journal of organic chemistry2016
Toward Structural Correctness: Aquatolide and the Importance of 1D Proton NMR FID Archiving.
Article in The Journal of organic chemistry, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- On the Use of Deuterated Organic Solvents without TMS to ReportMolecules (Basel, Switzerland) · 2023Review
- Review
- Problems, principles and progress in computational annotation of NMR metabolomics data.Metabolomics : Official journal of the Metabolomic Society · 2022Review
- A Volumetric Analysis of theInternational journal of molecular sciences · 2021Article
- Quantum mechanical NMR full spin analysis in pharmaceutical identity testing and quality control.Journal of pharmaceutical and biomedical analysis · 2021Review
- New Techniques of Structure Elucidation for Sesquiterpenes.Progress in the chemistry of organic natural products · 2021Article
- Quantum Mechanics-Based Structure Analysis of Cyclic Monoterpene Glycosides fromJournal of natural products · 2020Article
- Proanthocyanidin Dimers and Trimers fromJournal of natural products · 2019Article
- The value of universally available raw NMR data for transparency, reproducibility, and integrity in natural product research.Natural product reports · 2019Review
- Questions in natural products synthesis research that can (and cannot) be answered using computational chemistry.Chemical Society reviews · 2018Article
- CASMI 2016: A manual approach for dereplication of natural products using tandem mass spectrometry.Phytochemistry letters · 2017Article
- Stereochemistry of a Second Riolozane and Other Diterpenoids from Jatropha dioica.Journal of natural products · 2017Article
- Chemotaxonomic and biosynthetic relationships between flavonolignans produced by Silybum marianum populations.Fitoterapia · 2017Article
- Dissemination of original NMR data enhances reproducibility and integrity in chemical research.Natural product reports · 2016Article
Corrections and comments
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Authors and funding
15 authors.
Funding
Abstract
The revision of the structure of the sesquiterpene aquatolide from a bicyclo[2.2.0]hexane to a bicyclo[2.1.1]hexane structure using compelling NMR data, X-ray crystallography, and the recent confirmation via full synthesis exemplify that the achievement of "structural correctness" depends on the completeness of the experimental evidence. Archived FIDs and newly acquired aquatolide spectra demonstrate that archiving and rigorous interpretation of 1D (1)H NMR data may enhance the reproducibility of (bio)chemical research and curb the growing trend of structural misassignments. Despite being the most accessible NMR experiment, 1D (1)H spectra encode a wealth of information about bonds and molecular geometry that may be fully mined by (1)H iterative full spin analysis (HiFSA). Fully characterized 1D (1)H spectra are unideterminant for a given structure. The corresponding FIDs may be readily submitted with publications and collected in databases. Proton NMR spectra are indispensable for structural characterization even in conjunction with 2D data. Quantum interaction and linkage tables (QuILTs) are introduced for a more intuitive visualization of 1D J-coupling relationships, NOESY correlations, and heteronuclear experiments. Overall, this study represents a significant contribution to best practices in NMR-based structural analysis and dereplication.
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