Maccotta A, Scibona G, Valensin G, Gaggelli E, Botre F, Botre C
Institute of Chemistry, University of Basilicata, Potenza, Italy.
J Pharm Sci. 1991 Jun;80(6):586-9. doi: 10.1002/jps.2600800618.
Conformational features of verapamil in [2H6]DMSO have been delineated by measuring 13C and 1H NMR parameters. Spin-lattice relaxation rates were interpreted within the frame of an extended alkane chain with segmental motions hampered by the aromatic substituents at both ends. The effective correlation times were all evaluated in the range 0.16-0.22 ns at 293 K. The aromatic rings were found to lie somewhat out-of-plane with the alkane chain. The NMR data were used to construct a Dreiding model of the most probable spatial arrangement and a molecular modeling system was utilized to represent the "preferred" conformation of verapamil in solution.
通过测量碳-13和氢-1核磁共振参数，已描绘出维拉帕米在[2H6]二甲基亚砜中的构象特征。自旋晶格弛豫速率在一个扩展烷烃链的框架内进行解释，链段运动受到两端芳香取代基的阻碍。在293K时，有效相关时间均在0.16 - 0.22纳秒范围内评估。发现芳香环与烷烃链呈一定程度的面外排列。核磁共振数据用于构建最可能空间排列的德雷丁模型，并利用分子建模系统来表示维拉帕米在溶液中的“优选”构象。
