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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, etc.). A set of freely available python scripts, CNMR_Predict, is proposed for the quick supplementation of taxon oriented search results from the naturaL prOducTs occUrrences database (LOTUS, lotus.naturalproducts.net) with predicted carbon-13 nuclear magnetic resonance data from the ACD/Labs CNMR predictor and DB software (acdlabs.com) to provide easily searchable databases. The database construction process is illustrated using Brassica rapa as a taxon example
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https://hal.univ-reims.fr/hal-03338621
Contributor : Jean-Marc Nuzillard Connect in order to contact the contributor
Submitted on : Wednesday, September 8, 2021 - 7:06:34 PM
Last modification on : Friday, February 25, 2022 - 2:29:06 PM
Long-term archiving on: : Friday, December 10, 2021 - 9:56:05 AM

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Jean-Marc Nuzillard. Taxonomy-Focused Natural Product Databases for Carbon-13 NMR-Based Dereplication. Analytica, MDPI, 2021, 2, pp.50 - 56. ⟨10.3390/analytica2030006⟩. ⟨hal-03338621⟩

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