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

Article type: Research Article

Authors: Magri, Fátima M.M. | Militão, Júlio S.L. | Ferreira, Marcelo J.P. | Brant, Antônio J.C. | Emerenciano, Vicente P.^;

Affiliations: Instituto de Química, Universidade de São Paulo, Caixa Postal 26077, 05513‐970 São Paulo, Brazil | Laboratório de Química, Campus UNIR, Universidade de Rondônia, Km 12, BR 364 Rondônia, Brazil

Note: [] Corresponding author: Vicente P. Emerenciano. Fax: +55 11 3815 5579; E‐mail: [email protected].

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.

Keywords: [TeX:] $^{13}$C NMR prediction, sesquiterpene lactones, specialist system, interatomic distances, tridimensional models

Journal: Spectroscopy, vol. 15, no. 2, pp. 99-117, 2001