コンピュータによる有機化合物の構造推定

抄録

Principle and recent advances of automated structure elucidation system for organic compound, CHEMICS will be reviewed, CHEMICS has been designed to generate all possible candidate structures compatible with input data. However, a large number of candidates were more often generated. In order to cope with this problem, recently, several useful functions (2 D-NMR analysis, ¹³C-NMR chemical shift prediction and assignment, and mass spectral prediction and evaluation) have been developed and introduced into CHEMICS. The effectiveness of these functions will be shown through execution of proper examples. Furthermore, complementary application of CHEMICS and spectral database, Speclnfo will be mentioned as one of the future styles for computer-assisted structure elucidation.