| 引用本文: | 霍立茹,许麒麟,赵卿,张慧.替格瑞洛的晶体结构研究[J].中国现代应用药学,2017,34(6):868-870. |
| HUO Liru,XU Qilin,ZHAO Qing,ZHANG Hui.Crystal Structure Study of Ticagrelor[J].Chin J Mod Appl Pharm(中国现代应用药学),2017,34(6):868-870. |
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| 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。 |
| 关键词: 替格瑞洛 晶体培养 晶体结构解析 |
| DOI：10.13748/j.cnki.issn1007-7693.2017.06.018 |
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| Crystal Structure Study of Ticagrelor |
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HUO Liru1, XU Qilin2, ZHAO Qing1, ZHANG Hui1
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1.Nanjing Jiqun Pharmacy Technology Co., Ltd., Nanjing 211100, China;2.China Pharmaceutical University, Nanjing 211100, China
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| 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. |
| Key words: ticagrelor crystal growth crystal structure analysis |
