Use of carbon-13 NMR to identify known natural products by querying a nuclear magnetic resonance database-An assessment

This article presents the results of structure searches carried out starting from 58 carbon-13 NMR data sets recorded on compounds selected in the metabolomics section of the biological magnetic resonance bank (BMRB). Two compound retrieval methods were employed. The first one involves searching in the acd_lotus database using commercial software. The second one operates through the freely accessible web interface of the nmrshiftdb2 database, which includes the compounds present in acd_lotus and many others. The two structural dereplication methods have proved to be efficient and can be used together in a complementary way.PMID:37583258 | DOI:10.1002/mrc.5386
Source: Magnetic Resonance in Chemistry : MRC - Category: Chemistry Authors: Source Type: research