Applications of artificial intelligence to structure determination of organic compounds. XX. Determination of groups attached to the skeleton of natural products using 13 C nuclear magnetic resonance spectroscopy

摘要: A procedure for the identification of substituent groups (viz. angelate, tiglate, etc.) attached to any atoms in conventional skeleton a natural product is described. It consists use program MACRONO, which was developed finding subspectra due carbons said amid raw 13C NMR spectroscopic data from given (by means comparisons all possible subsets observed chemical shifts with those contained an apposite database, built literature regarding groups). This enables one expunge not skeletal initial dataset, then can be input expert system SISTEMAT, identification.