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

<p>&nbsp;A method that relies on carbon-13 nuclear magnetic resonance (NMR) spectroscopy, elaborated in earlier works of the author&#39;s 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 <a href="https://doi.org/10.5281/zenodo.6621129">acd_lotus</a>, was reported earlier and its usefulness was only illustrated by <a href="https://doi.org/10.1002/cmtd.202200054">three examples</a>. 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.</p> <p>Correction in the JSON file of ascochitine.</p> <p>Addition of a CSV file according to <a href="https://doi.org/10.1186/s13321-021-00520-4">Schymanski and Bolton</a> for the description of the selected compounds.</p> <p>Better PNG drawings for compounds 28, 38, 46, and 57.</p> <p>Better PNG drawing for compounds 7 and 26.</p>