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Spectroscopy
Volume 15 (2001), Issue 2, Pages 99-117
http://dx.doi.org/10.1155/2001/193851

A new program to 13C NMR spectrum prediction based on tridimensional models

Fátima M. M. Magri,1 Júlio S. L. Militão,2 Marcelo J. P. Ferreira,1 Antônio J. C. Brant,1 and Vicente P. Emerenciano1

1Instituto de Química, Universidade de São Paulo, Caixa Postal 26077, 05513‒970 São Paulo, Brazil
2Laboratório de Química, Campus UNIR, Universidade de Rondônia, Km 12, BR 364 Rondônia, Brazil

Received 7 September 2000; Revised 5 December 2000

Copyright © 2001 Hindawi Publishing Corporation. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

This work describes a new program creation, written for Windows environment for 13C NMR spectrum prediction based on interatomic distances and types of atoms. It has shown to be more efficient on forecast of natural product spectra than some commercial programs such as ACD and DENDRAL. Predictions of spectra of molecules with great conformational variations, as, for example, sesquiterpene lactones, are given.