An assessment of acd_lotus for the structural dereplication of natural products using 13C NMR spectroscopy data. (Q6711260)

A method that relies on carbon-13 nuclear magnetic resonance (NMR) spectroscopy, elaborated in earlier works of the authors research group, requires the availability of a dedicated database that establishes relationships between chemical structures, biological and chemical taxonomy, and spectroscopy. The construction of such a database, called acd_lotus, was reported earlier and its usefulness was only illustrated by three examples. This dataset provides the results of structure searches carried out starting from 58 carbon-13 NMR data sets recorded on compounds selected in the metabolomics section of BMRB, the biological magnetic resonance bank. Correction in the JSON file of ascochitine. Addition of a CSV file according to Schymanski and Bolton for the description of the selected compounds. Better PNG drawings for compounds 28, 38, 46, and 57. Better PNG drawing for compounds 7 and 26.