目的 驗證所合成的化合物為目標(biāo)產(chǎn)物托伐普坦，并通過X射線衍射技術(shù)探討其晶型。方法 選擇適宜的條件，培養(yǎng)出適合單晶X射線衍射分析的單晶體，對所得單晶數(shù)據(jù)進行結(jié)構(gòu)解析，得到化合物的三維空間結(jié)構(gòu)信息；同時通過單晶結(jié)構(gòu)數(shù)據(jù)模擬獲得化合物的粉末X射線衍射理論圖譜，用于晶型研究。結(jié)果 單晶X射線衍射結(jié)構(gòu)分析結(jié)果表明，合成的托伐普坦的化學(xué)結(jié)構(gòu)、構(gòu)型與文獻報道完全一致；粉末X射線衍射理論圖譜可作為晶型對照圖譜使用，并進一步表明托伐普坦存在多晶型現(xiàn)象。結(jié)論 單晶X射線衍射分析法可準(zhǔn)確測定內(nèi)消旋托伐普坦的空間結(jié)構(gòu)，充分證實了該藥物合成結(jié)果的正確性，粉末X射線衍射理論圖譜可為化合物的晶型研究提供有力支持。

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.