目的 驗證所合成的化合物為目標(biāo)產(chǎn)物——帕拉米韋中間體酯化物及帕拉米韋成品，并通過X射線衍射技術(shù)探討化合物晶型。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(jìn)行結(jié)構(gòu)解析，得到化合物的三維空間結(jié)構(gòu)信息，與文獻(xiàn)進(jìn)行比對；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，帕拉米韋中間體酯化物及成品的化學(xué)結(jié)構(gòu)、構(gòu)型與文獻(xiàn)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(jìn)一步表明中間體存在多晶型現(xiàn)象。結(jié)論 單晶X射線衍射分析法可準(zhǔn)確測定含多手性中心的帕拉米韋中間體酯化物及成品的空間結(jié)構(gòu)，充分證實(shí)了該藥物合成過程與結(jié)果的正確性；粉末X射線衍射理論圖譜可為化合物晶型研究提供有力支持。

Objective To validate the synthesized compounds to be the target products—peramivir esterized intermediate and peramivir and discuss the polymorphs of compounds 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 and then three-dimensional structure information of these compounds were obtained and compared with the literature. Meanwhile, the crystal structure data were simulated to obtain powder X-ray diffraction (PXRD) theoretical graphs of compounds for the study of polymorphs. Results SXRD results showed that the chemical structures and configurations of peramivir intermediate and product were completely consistent with those in the literature; PXRD theoretical graphs could be used as standard graphs of polymorphs and proved that polymorphism existed in the intermediate. Conclusion SXRD could be used to determine the space structure of peramivir intermediate and product with multiple chiral centers accurately and fully confirm the correctness of the drug synthesis and results; PXRD theoretical graphs could be used to provide a strong support for the study of polymorphs.