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利莫那班在固态和溶液中的结构：一项实验与理论研究。

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

作者信息

Alkorta Ibon, Alvarado Mario, Elguero José, García-Granda Santiago, Goya Pilar, Jimeno María Luisa, Menéndez-Taboada Laura

机构信息

Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain.

出版信息

Eur J Med Chem. 2009 May;44(5):1864-9. doi: 10.1016/j.ejmech.2008.10.037. Epub 2008 Nov 5.

DOI:10.1016/j.ejmech.2008.10.037
PMID:19081653
Abstract

The X-ray molecular structure of Rimonabant methanol solvate has been determined together with the (1)H, (13)C and (15)N 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.

摘要

利莫那班甲醇溶剂化物的X射线分子结构已被确定，同时还测定了其在丙酮溶液中的¹H、¹³C和¹⁵N核磁共振谱。已进行B3YP/6-311++G(d,p)计算以确定两个最低能量构象，在这些几何结构上进行GIAO计算以获得相应的绝对屏蔽，将其与实验化学位移进行比较。

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