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

Authors: Nuzillard, Jean-Marc; Leroy, Ritchy; Kuhn, Stefan;

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

Abstract

PNMRNP is an SDF file that reports the structure, properties and classification of 211,280 natural products. The starting point of this work (January 2019) was ISDB 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., Anal. Chem. 2016, 88, 6, 3317-3323, doi: 10.1021/acs.analchem.5b04804). Starting from InChI strings of compounds, 2D structures with configuration data were produced mainly from the RDKit cheminformatic toolkit. Pubchem 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 nmrshiftdb2. 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). Version 2 of PNMRNP includes the classification of organic compounds according to ClassyFire. Version 3 of PNMRNP includes 13C NMR chemical shifts calculated using ACD/Labs C+H NMR Predictors and DB.

Keywords

13C NMR spectroscopy, Nuclear Magnetic Resonance, Predicted NMR data, nmrshiftdb2, Chemical classes, Natural Products, Molecular structure

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
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