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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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Publication details

The article was received on 14 Aug 2015, accepted on 11 Sep 2015 and first published on 18 Sep 2015


Article type: Comment
DOI: 10.1039/C5OB01713K
Citation: Org. Biomol. Chem., 2015,13, 9957-9962
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    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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