Ditregra - An auxiliary program for structural determination of diterpenes


Autoria(s): Vestri Alvarenga, Sandra A.; Gastmans, Jean Pierre; Rodrigues, Gilberto Do Vale; Emerenciano, Vicente de Paulo
Contribuinte(s)

Universidade Estadual Paulista (UNESP)

Data(s)

27/05/2014

27/05/2014

01/09/1997

Resumo

This work describes the creation of heuristics rules based on 13C-NMR spectroscopy that characterize several skeletal types of diterpenes. Using a collection of 2745 spectra we built a database linked to the expert system SISTEMAT. Several programs were applied to the database in order to discover characteristic signals that identify with a good performance, a large diversity of skeletal types. The heuristic approach used was able to differentiate groups of skeletons based firstly on the number of primary, secondary, tertiary and quaternary carbons, and secondly the program searches, for each group, if there are ranges of chemical shifts that identifies specific skeletal type. The program was checked with 100 new structures recently published and was able to identify the correct skeleton in 65 of the studied cases. When the skeleton has several hundreds of compounds, for example, the labdanes, the program employs the concept of subskeletal, and does not classify in the same group labdanes with double bounds at different positions. The chemical shift ranges for each subskeletal types and the structures of all skeletal types are given. The consultation program can be obtained from the authors. © 1997 - IOS Press. All rights reserved.

Formato

227-249

Identificador

http://dx.doi.org/10.1155/1997/965654

Spectroscopy, v. 13, n. 3, p. 227-249, 1997.

0712-4813

http://hdl.handle.net/11449/132375

10.1155/1997/965654

2-s2.0-0001573045

2-s2.0-0001573045.pdf

Idioma(s)

eng

Relação

Spectroscopy

Direitos

openAccess

Tipo

info:eu-repo/semantics/article