Preprint Communication Version 1 Preserved in Portico This version is not peer-reviewed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


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.

Supplementary and Associated Material


Natural products; databases; dereplication; taxonomy; NMR


CHEMISTRY, Analytical Chemistry

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