Predicted 13C NMR Chemical Shifts of Natural Products

The Natural Product structures are those from the COCONUTv5 database .

Predictions were obtained by means of the "Check Chemical Shifts" method from ACD/Labs C+H NMR Predictors and DB software, version 2020.1.0.

The acd_coconut.zip archive contains a single file, acd_coconut.sdf, a collection of 2D structures from COCONUT supplemented by ¹³C NMR chemical shifts values from ACD/Labs CNMR Predictor in verification mode.

The file mol1.sdf describes the first compound in acd_coconut.sdf and indicates how chemical shift values are encoded.

SDF tags related to NMR:

• <CNMR_SHIFTS> for ACD/Labs DB software
• <Predicted 13C shifts>, <Quaternaries>, <Tertiaries>, <Secondaries>, <Primaries> for MixONat
• <NMREDATA_ASSIGNMENT>, <NMREDATA_ORIGIN> in the style of NMReDATA

The calculation workflow is based on tools developped here.

No attempt was made to change unlikely tautomers (like aliphatic iminols standing for aliphatic amides). Unlikely structures are likely associated to unlikely predicted chemical shift value sets.