Article

Automatic identification by 13C NMR of substituent groups bonded in natural product skeletons.

Instituto de Química, Universidade de São Paulo, Brazil.
Computers & Chemistry 12/2002; 26(6):601-32. pp.601-32
Source: PubMed

ABSTRACT The aim of this paper is to present a procedure that utilizes 13C NMR for identification of substituent groups which are bonded to carbon skeletons of natural products. For so much was developed a new version of the program MACRONO, that presents a database with 161 substituent types found in the most varied terpenoids. This new version was widely tested in the identification of the substituents of 60 compounds that, after removal of the signals that did not belong to the carbon skeleton, served to test the prediction of skeletons by using other programs of the expert system SISTEMAT.

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Keywords

60 compounds
 
expert system SISTEMAT
 
natural products
 
new version
 
presents
 
programs
 
substituent groups
 
utilizes 13C NMR