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Issue 39, 2015
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Dereplication of natural products using minimal NMR data inputs

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Abstract

A strategy for the dereplication of a complete or a partial structure using 1H NMR, 1H–13C HSQC and 1H–1H COSY spectral data, a molecular formula composition range and structural fragments against a massive database of about 22 million compounds is considered. As the increasing availability of public online databases containing natural products continues to grow the potential of utilizing these resources for dereplication purposes increases. This work examines approaches for NMR dereplication of natural products and includes a comparison with approaches for molecular formula and mass-based dereplication. The strategy is an application of computer-assisted structure elucidation using ACD/Structure Elucidator and data obtained from the ChemSpider database hosted by the Royal Society of Chemistry.

Graphical abstract: Dereplication of natural products using minimal NMR data inputs

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Supplementary files

Article information


Submitted
14 Aug 2015
Accepted
11 Sep 2015
First published
18 Sep 2015

Org. Biomol. Chem., 2015,13, 9957-9962
Article type
Comment
Author version available

Dereplication of natural products using minimal NMR data inputs

R. B. Williams, M. O'Neil-Johnson, A. J. Williams, P. Wheeler, R. Pol and A. Moser, Org. Biomol. Chem., 2015, 13, 9957
DOI: 10.1039/C5OB01713K

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