Computer-aided Structure Elucidation of Neolignans-Reference-Cited by-同舟云学术

Computer-aided Structure Elucidation of Neolignans

Published:2010-05 Issue:5 Volume:5 Page:1934578X1000500
ISSN:1934-578X
Container-title:Natural Product Communications
language:en
Short-container-title:Natural Product Communications

Author:

Costantin Mara B.¹,Ferreira Marcelo J. P.¹²,Rodrigues Gilberto V.³,Emerenciano Vicente P.¹

Affiliation:

1. Instituto de Química, Universidade de São Paulo, Caixa Postal 26077, 05513-970, São Paulo, SP, Brazil

2. Centro de Ciências e Humanidades, Universidade Presbiteriana Mackenzie, 01302-907, SäTo Paulo, SP, Brazil

3. Departamento de Química, ICEx, Universidade Federal de Minas Gerais, 30161-000, Belo Horizonte, MG, Brazil

Abstract

This paper describes a new module of the expert system SISTEMAT used for the prediction of the skeletons of neolignans by 13C NMR, 1H NMR and botanical data obtained from the literature. SISTEMAT is composed of MACRONO, SISCONST, C13MACH, H1MACH and SISOCBOT programs, each analyzing data of the neolignan in question to predict the carbon skeleton of the compound. From these results, the global probability is computed and the most probable skeleton predicted. SISTEMAT predicted the skeletons of 75% of the 20 neolignans tested, in a rapid and simple procedure demonstrating its advantage for the structural elucidation of new compounds.

Publisher

SAGE Publications

Subject

Complementary and alternative medicine,Plant Science,Drug Discovery,Pharmacology,General Medicine

Link

http://journals.sagepub.com/doi/pdf/10.1177/1934578X1000500516

Reference38 articles.

1. Lignans, neolignans, and related compounds

2. Lignans, neolignans and related compounds

3. Nomenclature of Lignans and Neolignans (IUPAC Recommendations 2000)

4. GottliebOR. (1987) New natural products and plant drugs with pharmacological, biological or therapeutical activity. Springer-Verlag, Berlin, 227–248.