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NMR-Based Fragment Screening in a Minimum Sample but Maximum Automation Mode
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Dereplication of natural products using minimal NMR data inputs

Russell B Williams1, Mark O'Neil-Johnson, Antony J Williams

  • 1Sequoia Sciences, Inc., 1912 Innerbelt Business Center Drive, St. Louis, MO 63114, USA.

Organic & Biomolecular Chemistry
|September 19, 2015
PubMed
Summary

This study presents a computer-assisted strategy for natural product dereplication using NMR spectral data, molecular formulas, and structural fragments against a large compound database. It compares NMR-based methods with molecular formula and mass-based dereplication approaches.

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