托伐普坦的结构确证和晶型探讨

目的 验证所合成的化合物为目标产物托伐普坦，并通过X射线衍射技术探讨其晶型。方法 选择适宜的条件，培养出适合单晶X射线衍射分析的单晶体，对所得单晶数据进行结构解析，得到化合物的三维空间结构信息；同时通过单晶结构数据模拟获得化合物的粉末X射线衍射理论图谱，用于晶型研究。结果 单晶X射线衍射结构分析结果表明，合成的托伐普坦的化学结构、构型与文献报道完全一致；粉末X射线衍射理论图谱可作为晶型对照图谱使用，并进一步表明托伐普坦存在多晶型现象。结论 单晶X射线衍射分析法可准确测定内消旋托伐普坦的空间结构，充分证实了该药物合成结果的正确性，粉末X射线衍射理论图谱可为化合物的晶型研究提供有力支持。

Structure confirmation and polymorphs discussion of tolvaptan

Objective To validate the synthetic compound to be the target product tolvaptan and investigate the polymorphs by X-ray diffraction technique. Methods Suitable conditions were selected to cultivate single crystal for the single crystal X-ray diffraction (SXRD), the crystal structure data were analyzed to obtain three-dimensional structure information of compound. Meanwhile, the crystal structure data were simulated to obtain powder X-ray diffraction (PXRD) theoretical graph of compound for the study on polymorphs. Results SXRD results showed that the chemical structure and configuration of tolvaptan were completely consistent with those in the literature; PXRD theoretical graph could be used as standard graph of polymorphs. The results further indicated that tolvaptan existed phenomenon of polymorphism. Conclusion SXRD could be used to determine the space structure of tolvaptan mesomer accurately and fully confirm the correctness of drug synthesis. PXRD theoretical graph could provide strong support for the study on polymorphs.