Identificação sistemática de triterpenos pentacíclicos via computador

Abstract

This work describes the creation and implantation of a computational methodology in order to indentify esqueletal types of triperpenes. This methodologh, based on a procedure named "defuncionalization" analyses the 13C NMR spectrun of a compoud and searches firstly the signals of the carbon atoms carrying functional groups. The program was instructed to count these signal and convert them to the corresponding carbons without functions, by example R2CO to RCH2, RCO2H to RCH3. The program makes a new counting of the sum of the number of CH3, CH2, CH and C carbons and other subroutine named "TERPTIPO" proposes, based on a identification key, a esqueletal type for the compound. The program has other heuristic functions and using other subroutine. It list the similarity index between the spectrum of a sample compound an the data base containg about 200 13C NMR spectra of triterpenes.