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| Author(s): |
Alessandra Rodrigues Rufino
Total Authors: 1
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| Document type: | Doctoral Thesis |
| Press: | São Paulo. , gráficos, ilustrações, tabelas. |
| Institution: | Universidade de São Paulo (USP). Conjunto das Químicas (IQ e FCF) (CQ/DBDCQ) |
| Defense date: | 2005-05-12 |
| Examining board members: |
Vicente de Paulo Emerenciano;
Joao Pedro Simon Farah;
Maria Auxiliadora Coelho Kaplan;
Edna Tomiko Myiake Kato;
Gilberto do Vale Rodrigues
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| Advisor: | Vicente de Paulo Emerenciano |
| Field of knowledge: | Physical Sciences and Mathematics - Chemistry |
| Location: | Universidade de São Paulo. Biblioteca do Conjunto das Químicas; CQ T/547.72; R926e |
| Abstract | |
The Expert System SISTEMAT was built with the objective of aiding the researchers of the area of natural products in the task of structural determination, also extending to the synthetic organic chemist. Their applications programs supply proposed of skeletons making use of the data of several techniques spectrometrics, and the 13C NMR has a main paper among the others. This work describes the use of SISTEMAT as an auxiliary tool in the structural determination of substances belonging to the underclass of the alkaloids quinoline, quinolizidine, aporphine, benzylisoquinoline, isoquinoline, pyrrolizidine, acridone and indoles. For the accomplishment of this work a database was built containing 1182 alkaloids, being all collected of the literature. In these 1182 alkaloids, are present 1156 spectra of 13C NMR, 354 spectra of RMN 1:00, 320 spectra of masses and the substances of botanical origin are distributed in 49 Families, 164 Genders and 260 Species. They were accomplished around 100 tests, of which 30 are presented in this thesis. These tests supplied good percentile of the successes for the recognition of skeletons. Another program used in this work the one of nets artificial neurais, in which the nets were trained to aid in the structural determination of the aporphine alkaloids was, supplying the probability of a certain substance to belong to the researched skeleton. For use of the nets neurais a spreadsheet was built with the chemical displacements of 13C NMR, of 165 aporphine alkaloids, belonging to 12 different skeletons. The net supplied great results, classifying the skeletons with high reliability degree. (AU) | |