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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. February 2005, Volume 4, Number 2, 173-180

Computer-aided Identification of Chemical Constituents Isolated from Cybistax antisyphilitica
Maria Paula P. Ramos, Marcelo J. P. Ferreira, Lousã Lopes, and Vicente P. Emerenciano
Internet Electron. J. Mol. Des. 2005, 4, 173-180

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Abstract:
Natural products are substances generally obtained in mixtures from natural sources. For identification and structure determination it is necessary to isolate each compound present in the mixture through chromatographic methods. This procedure is frequently used due to the great diversity and the structural complexity of the compounds found within the mixtures, and usually demands time. So, trying to reduce the time spent during this process, we developed an expert system able to analyze complex mixtures of compounds. SISCONST program was developed to aid the process of structural determination of organic compounds by means of analysis of chemical shifts and multiplicities obtained from the 13C NMR DEPT spectra. The program may predict the most probable skeleton type for a compound under analysis and suggests several substructures from the signals assigned in 13C NMR. In this study, we have used the program to identify the individual components present in a mixture from the 13C NMR data. The program was evaluated with a mixture of triterpenes isolated from Cybistax antisyphilitica. The results show that the program was able to propose all components present in the mixture, including a triterpene not reported yet in the literature. The method described in this study allowed us to achieve the correct identification of the substances present in the mixture. The procedure can therefore be applied as a tool for analysis of compounds whose separation through chromatographic methods is very difficult. One of the advantages of this method is to detect the presence of new compounds in mixtures.

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