中文摘要：

通过运用1H-1HCOSY（1H—1H COrrelation SpectroscopY）、TOCSY（TOtal Correlation SpectroscopY）、HSQC（Heteronuclear Single Quantum Correlation）、HMBC（Heteronuclear Multiple Bond Correlation）、NOESY（Nuclear Overhauser Enhancement SpectroscopY）等多种二维核磁技术，对盐酸氯丙嗪（Chlorpromazine hydrochloride CPZ·HCI）在CDCl3、CD3COCD2和D2O三种溶剂中的1H、13CNMR谱进行了准确归属（重点集中于谱峰重叠程度较高的芳香族区域）．实验表明：杂环上N与苯环存在部分共轭；在CDCl3、CD3COCD3中，侧链卷曲至芳环上方处于屏蔽区，且侧链上N为较稳定的四面体构型；比较了CPZ·HCl在不同溶剂与浓度下的1HNMR谱的变化，对文献中其核磁共振谱（特别是芳香区的谱峰）归属的争议作了解释．量子化学计算结果与实验结果相吻合．

英文摘要：

The horn-and heteronuclear correlation spectroscopy techniques were used to make unambiguous assignments of 1H and 13C chemical shifts of chlorpromazine hydrochloride （CPZ · HCl）, a well-known psychotropic agent. By comparing of the completely assigned spectra of CPZ ·HCl in different solvents （acetone-d6, chloroform-d and deuterium oxide）, it was concluded that the aggregation state of CPZ · HCl differs drastically in different solutions. The data from NMR spectroscopy studies were combined with the results obtained by theoretical calculations to derive the side chain conformations of CPZ · HCl. It was shown that the side chains are in folded forms in acetone and chloroform solutions whereas they inclined to adopt an extended style in aqueous solution.