Artículos de revistas
Automatic identification by C-13 NMR of substituent groups bonded in natural product skeletons
Fecha
2002-11-01Registro en:
Computers & Chemistry. Oxford: Pergamon-Elsevier B.V., v. 26, n. 6, p. 601-632, 2002.
0097-8485
10.1016/S0097-8485(02)00029-3
WOS:000178479600005
Autor
Universidade de São Paulo (USP)
Universidade Estadual Paulista (Unesp)
Univ Mackenzie
Universidade Federal de Minas Gerais (UFMG)
Institución
Resumen
The aim of this paper is to present a procedure that utilizes C-13 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). (C) 2002 Elsevier B.V. Ltd. All rights reserved.