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Structural dereplication of natural products by means of carbon-13 nuclear magnetic resonance data.

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Abstract

The present article reports the creation and usage of a general natural product database for structural dereplication of natural products. This database, acd_lotusv7, is based on the LOTUS natural products database as the unique source of chemical structures. Database construction and use for dereplication relies on the commercial ACD/Labs C+H Predictor and DB software. The linkage of each natural compound with a Wikidata resource identifier accelerates the access to the primary literature data such as biologic origin and bibliographic references.
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hal-03704922 , version 1 (26-06-2022)

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Jean-Marc Nuzillard. Structural dereplication of natural products by means of carbon-13 nuclear magnetic resonance data.. 2022. ⟨hal-03704922⟩
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