COMPUTER-ASSISTED STRUCTURAL-ANALYSIS OF ORGANIC-COMPOUNDS FROMC-13-NMR SPECTRA

A computer program for structural elucidation of organic compounds fro m their C-13-NMR spectral data has been developed. Some empirical equa tions for calculating existence probabilities of certain substructures are presented. For the equations, sets of parameters for 554 pre-defi ned 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 appl icable to the functional group analysis of various organic compounds.