目的 培養(yǎng)卡巴他賽的單晶，進行結構確證。方法 選擇適宜的單晶培養(yǎng)用溶劑體系和培養(yǎng)條件。對卡巴他賽單晶進行X-射線單晶衍射實驗，并進行結構鑒定。結果 醋酸乙酯–正己烷體系7 d揮發(fā)得到卡巴他賽無色透明柱狀結晶。根據原子坐標、等價溫度因子、鍵長、扭轉角數據確定卡巴他賽不對稱單位化學計量式為C₄₉H₆₅NO₁₆，相對分子質量為924.02，晶體密度為1.273 mg/m³。得到卡巴他賽立體結構，證明該晶胞屬于單斜晶系，空間群為P2₁。結論 采用X-射線單晶衍射檢測卡巴他賽單晶確證了其空間結構，提示合成的卡巴他賽結構正確。

Objective To cultivate single crystal of cabazitaxel, and to establish the structure of cabazitaxel. Methods To selected the best condition by inspecting the different solvent. Suitable solvent and culture conditions were selected to cultivate single crystal. Single crystal of cabazitaxel was studied by X-ray diffraction, and the structure of cabazitaxel was identified. Results Cabazitaxel colorless transparent columnar crystal was obtained in ethyl acetate-hexane solvent system after volatilization for 7 d. According to data of atomic coordinates, equivalent temperature factor, bond distance, and torsion angles, asymmetric unit stoichiometric of cabazitaxel was established as C₄₉H₆₅NO₁₆, relative molecular mass were 924.02, and crystal density were 1.273 mg/m³. Stereostructure of cabazitaxel was obtained, and the crystal was proved to monoclinic system, and space group was P2₁. Conclusion The single crystal size of cabazitaxel is obtained and proved right for X-ray analysis which suggests the structure of cabazitaxel is correct.