替格瑞洛的晶体结构研究

Crystal Structure Study of Ticagrelor

摘要: 目的建立单晶X-射线衍射法来确证替格瑞洛的绝对构型。方法应用SHELXTL-97晶体软件程序包通过直接法和最小二乘法来确定替格瑞洛晶体结构和每一个手性碳原子的绝对构型。结果替格瑞洛晶体属于正交晶系，F₂₂₂空间群，a=22.172（4）Å，b=34.185（9）Å，c =14.312（3）Å，V=10 848（4）Å³，R₁=0.081 1，wR₂=0.197 8，Flack参数为-0.16（16）。结论替格瑞洛分子中存在6个手性C中心，分别为C1，C2，C3，C5，C12和C14，其构型分别为S，S，R，S，R，S。

Abstract: OBJECTIVE To establish a method of X-ray diffraction for conforming the absolute configuration of ticagrelor single crystal. METHODS The ticagrelor single crystal was used by SHELXTL-97 crystal software package by the direct method and the least square method to determination of the absolute configuration of each chiral carbon atom. RESULTS The ticagrelor single crystal belongs to the orthogonal system, F₂₂₂ Space group, a=22.172(4) Å, b=34.185(9) Å, c=14.312(3) Å, V=10848(4) Å³, R₁=0.081 1, wR₂=0.197 8, Flack parameter was -0.16 (16). CONCLUSION There are six chiral carbon atoms of C1, C2, C3, C5, C12 and C14 of aticagrelor single crystalmolecule, and their absolute configruations are S, S, R, S, R, S, respectively.