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Taxonomy-focused Natural Product Databases for Carbon-13 NMR-based Dereplication

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 ( with predicted carbon-13 NMR data from the ACD/Labs ( CNMR predictor and DB software to provide easily searchable databases. The database construction process is illustrated using Brassica rapa as taxon example.
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Contributor : Jean-Marc Nuzillard <>
Submitted on : Wednesday, September 8, 2021 - 7:03:12 PM
Last modification on : Saturday, September 11, 2021 - 3:43:30 AM


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Jean-Marc Nuzillard. Taxonomy-focused Natural Product Databases for Carbon-13 NMR-based Dereplication. Analytica, 2021, 2 (3), pp.50-56. ⟨10.20944/preprints202105.0701.v1⟩. ⟨hal-03338619⟩



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