Gaggelli E, Gagelli N, Maccotta A, Valensin G
Department of Chemistry, University of Siena, Italy.
Spectrochim Acta A Mol Biomol Spectrosc. 1997 Sep;53A(10):1663-9. doi: 10.1016/s1386-1425(97)00084-x.
Conformational features of charged dibucaine in [2H6]DMSO were elucidated by measuring 13C and 1H spin-lattice relaxation rates and 1H-(1H) and 13C-(1H) nuclear Overhauser effects. The reorientational correlation time of the aromatic moiety was evaluated at 0.16 ns at room temperature and side chains were observed to display segmental motion. Relevant distances were calculated by isolating dipolar interaction terms of 1H-1H or 13C-1H pairs. The 'preferred' conformation in solution was shown to present several analogies, but also some differences, with the structures obtained by solid state experiments, energy calculations and LIS data.
通过测量碳-13和氢-1的自旋晶格弛豫速率以及氢-1-（氢-1）和碳-13-（氢-1）核Overhauser效应，阐明了在氘代二甲基亚砜中带电荷的丁卡因的构象特征。在室温下，芳香部分的重取向相关时间评估为0.16纳秒，并且观察到侧链呈现出片段运动。通过分离氢-1-氢-1或碳-13-氢-1对的偶极相互作用项来计算相关距离。溶液中的“优选”构象与通过固态实验、能量计算和纵向诱导弛豫数据获得的结构显示出一些相似之处，但也存在一些差异。
