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Taxonomy-focused Natural Product Databases for Carbon-13 NMR-based Dereplication
Version 1
: Received: 27 May 2021 / Approved: 28 May 2021 / Online: 28 May 2021 (12:59:37 CEST)
A peer-reviewed article of this Preprint also exists.
Nuzillard, J.-M. Taxonomy-Focused Natural Product Databases for Carbon-13 NMR-Based Dereplication. Analytica, 2021, 2, 50–56. https://doi.org/10.3390/analytica2030006. Nuzillard, J.-M. Taxonomy-Focused Natural Product Databases for Carbon-13 NMR-Based Dereplication. Analytica, 2021, 2, 50–56. https://doi.org/10.3390/analytica2030006.
Abstract
The recent revival of the study of organic natural products as renewable sources of medicinal drugs, cosmetics, dyes, and materials motivated the creation of general-purpose structural databases. Dereplication, the efficient identification of already reported compounds, relies on the grouping of structural, taxonomic and spectroscopic databases that focus on a particular taxon (species, genus, family, order…). A set of freely available python scripts, CNMRPredict, is proposed for the quick supplementation of taxon-oriented search results from the LOTUS database (lotus.naturalproducts.net) with predicted carbon-13 NMR data from the ACD/Labs (acdlabs.com) CNMR predictor and DB software to provide easily searchable databases. The database construction process is illustrated using Brassica rapa as taxon example.
Supplementary and Associated Material
https://github.com/nuzillard/KnapsackSearch: Computer code
Keywords
Natural products; databases; dereplication; taxonomy; NMR
Subject
Chemistry and Materials Science, Analytical Chemistry
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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