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

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 mo...

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Bibliographic Details
Published in:Computers & chemistry 2002-11, Vol.26 (6), p.601-632
Main Authors: Ferreira, Marcelo J.P, Oliveira, Francimeiry C, Alvarenga, Sandra A.V, Macari, Patrı́cia A.T, Rodrigues, Gilberto V, Emerenciano, Vicente P
Format: Article
Language:English
Subjects:
13C NMR
Biological Factors - chemistry
Carbon Isotopes
Databases, Factual
Expert system
Magnetic Resonance Spectroscopy
Natural products
Substituent elucidation
Terpenes - chemistry
Terpenoids
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Summary: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.
ISSN:0097-8485
DOI:10.1016/S0097-8485(02)00029-3