1994 Volume 43 Issue 7 Pages 517-524
A computer program for structural elucidation of organic compounds from their 13CNMR spectral data has been developed. Some empirical equations for calculating existence probabilities of certain substructures are presented. For the equations, sets of parameters for 554 pre-defined substructures have been determined from the spectral data of over 6100 compounds. About 93% of the substructures in 631 test compounds were predicted correctly. According, it seems that this method is applicable to the functional group analysis of various organic compounds.
