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Title

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

AuthorsAlkorta, Ibon ; Alvarado, Mario ; Elguero, José ; García-Granda, Santiago ; Goya, Pilar ; Jimeno, M. Luisa ; Menéndez-Taboada, Laura
KeywordsCB1 cannabinoid receptor
Antagonist
Molecular structure
X ray diffraction
Organic hydrazide
Experimental study
Density functional method
Nitrogen 15
Carbon 13
Hydrogen 1
Crystalline structure
Theoretical study
Solid state
Rimonabant
Issue Date2009
PublisherElsevier
CitationEuropean journal of medicinal chemistry 44(5) : 1864-1869 (2009)
AbstractThe X-ray molecular structure of Rimonabant methanol solvate has been determined together with the 1 H, 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.
Publisher version (URL)http://dx.doi.org/10.1016/j.ejmech.2008.10.037
URI10261/34098
DOI10.1016/j.ejmech.2008.10.037
ISSN0223-5234
Appears in Collections:(CENQUIOR) Artículos
(IQM) Artículos
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