Predicted carbon-13 NMR data of Natural Products (PNMRNP)

<p>PNMRNP is an SDF file that reports the structure, properties and classification of 211,280 natural products.</p> <p>The starting point of this work (January 2019) was&nbsp;<a href="https://github.com/oolonek/ISDB/tree/master/Data/dbs">ISDB</a> which contains csv files of the UNPD data base (Gu J et al., PLOS ONE 2013, 8, e62839, doi:10.1371/journal.pone.0062839) and which are packaged with the ISDB mass spectrometry fragmentation database (Allard PM et al., <em>Anal. Chem.</em> 2016, 88, 6, 3317-3323, doi: 10.1021/acs.analchem.5b04804).</p> <p>Starting from InChI strings of compounds, 2D structures with configuration data were produced mainly from the&nbsp;<a href="http://www.rdkit.org">RDKit cheminformatic toolkit</a>.&nbsp;<a href="http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi">Pubchem</a> identifiers were searched for the compounds and used as keys to give names and synonyms to molecules. Carbon atoms in molecular structures were associated to ¹³C NMR chemical shift values using&nbsp;<a href="https://nmrshiftdb.nmr.uni-koeln.de">nmrshiftdb2</a>. A three-level classification of compounds according to sub-structure presence is proposed. A compound may be classified as a terpene (level 1) as a sesquiterpene (level 2) and as an eudesmane (level 3).</p> <p>Version 2 of PNMRNP includes the classification of organic compounds according to <a href="http://classyfire.wishartlab.com">ClassyFire</a>.</p> <p>Version 3 of PNMRNP includes ¹³C NMR chemical shifts calculated using ACD/Labs C+H NMR Predictors and DB.</p> <p>&nbsp;</p>