Preprint Communication Version 1 Preserved in Portico This version is not peer-reviewed

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.

Journal reference: Analytica 2021
DOI: 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

Keywords

Natural products; databases; dereplication; taxonomy; NMR

Subject

CHEMISTRY, Analytical Chemistry

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