Automatic identification of terpenoid skeletons through 13C nuclear magnetic resonance data disfunctionalization

The proposal of this paper is to present a procedure that utilizes 13C NMR for terpenoid skeletons identification. By this reason, a novel program named REGRAS was developed for the specialist system SISTEMAT. This program carries out an analysis of the 13C NMR data from a given compound and, from ranges of chemical shifts, recognizes the chemical functions existing on specific positions of carbon skeletons. At the end of this procedure, the program matches the types of carbon atoms obtained against a database, displaying as analysis results the likely skeletons of the questioned substance. The program REGRAS was tested on skeleton elucidation of 35 compounds from the most varied classes of terpenoids, exhibiting excellent results in skeleton prevision precesses.