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The structure of Rimonabant in the solid state and in solution: An experimental and theoretical study

Author:
Alkorta Osoro, Ibón; Alvarado Narváez, Mario; Elguero Bertolini, José; García-Granda, SantiagoUniovi authority; Goya Laza, Pilar; Jimeno Herránz, María Luisa; Menéndez Taboada, LauraUniovi authority
Subject:

Rimonabant; X-Ray Structure; 1h Nmr; 13c Nmr; 15n Nmr; Dft Calculations; Giao Calculations

Publication date:
2009
Publisher version:
http://dx.doi.org/10.1016/j.ejmech.2008.10.037
Citación:
European Journal of Medicinal Chemistry, 44(5), P. 1864-1869 (2009); doi:10.1016/j.ejmech.2008.10.037
Descripción física:
p. 1864-1869
Abstract:

The X-ray molecular structure of Rimonabant methanol solvate has been determined together with the 1H, 13C and 15N NMR spectra in acetone solution. B3YP/6-311++G(d,p) calculations have been performed out to determine two minimum energy conformations, on these geometries GIAO calculations were carried out to obtain the corresponding absolute shieldings that were compared with the experimental chemical shifts.

The X-ray molecular structure of Rimonabant methanol solvate has been determined together with the 1H, 13C and 15N NMR spectra in acetone solution. B3YP/6-311++G(d,p) calculations have been performed out to determine two minimum energy conformations, on these geometries GIAO calculations were carried out to obtain the corresponding absolute shieldings that were compared with the experimental chemical shifts.

URI:
http://hdl.handle.net/10651/5671
ISSN:
0223-5234
Identificador local:

20090622

DOI:
10.1016/j.ejmech.2008.10.037
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