物理化学学报 >> 2002, Vol. 18 >> Issue (06): 545-549.doi: 10.3866/PKU.WHXB20020615

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分化诱导剂PMDH的合成及晶体结构

宋相志;刘广;章士伟   

  1. 北京大学物理化学研究所, 分子动态与稳态国家重点实验室, 北京　100871
  • 收稿日期:2001-10-30 修回日期:2001-12-11 发布日期:2002-06-15
  • 通讯作者: 章士伟 E-mail:zsw@chem.pku.edu.cn

Synthesis and Crystal Structures of Cancer Cell Inducers of Differentiation PMDH

Song Xiang-Zhi;Liu Guang;Zhang Shi-Wei   

  1. State Key Laboratory of Molecular Dynamics and Stable Structure, Institute of Physical Chemistry, Peking University, Beijing　100871
  • Received:2001-10-30 Revised:2001-12-11 Published:2002-06-15
  • Contact: Zhang Shi-Wei E-mail:zsw@chem.pku.edu.cn

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摘要： 合成了分化诱导剂1,5-二[3,3’-5,5-二甲基乙内酰脲]]戊烷(PMDH), 对合成方法和路线进行了优化，并通过元素分析、质谱、核磁和红外进行了表征. 利用单晶X射线衍射仪测定了化合物的晶体结构，晶体属于三斜晶系，空间群为P1, 晶体学参数为: a =0.874 1(4) nm, b =1.114 6(2) nm, c =1.721 0(3) nm, α= 87.20(3)°,β= 89.77(3) °, γ=85.12(3)°， V= 1.668 6(6) nm3 ，Z=4.最终偏离因子R1= 0.0651.分子中的碳链连接两个乙内酰脲五元环，五元环与和它相连的两个羰基氧原子呈平面结构, 分子间存在较强的氢键.

关键词: 六亚甲基二乙酰胺（HMBA）, 1,5-二[3,3’-（5,5-二甲基乙内酰脲）]戊烷(PMDH),抗癌活性, 分化诱导剂, 晶体结构

Abstract: The effective inducer of differentiation,3,3’-(pentane-1,5-diyl)bis(5,5- dimethylhydantoin) (PMDH), was synthesized and identified by MS, NMR , IR and element analysis. Its synthetic method and route were optimized. The structure of the compound was determined by single crystal X-ray diffraction and compared with other Hexamethylenbisamide(HMBA) derivatives. The crystal structure of PMDH belongs to triclinic space group P. Crystallographic data are: a=0.874 1(4) nm, b=1.114 6(2) nm, c=1.721 0(3) nm; α= 87.20(3)°, β=89.77(3)°, γ=85.12(3)°，V=1.668 6(6) nm3， Dc=1.291 g•cm－3， Z=4， F(000)=696,μ=0.095 mm－1, R1= 0.065 1(for observed data)， wR2=0.165 7(for unique data), S=1.081. The hyndantoin rings are planar. The molecules are linked by intermolecular hydrogen bonds to form infinite one-dimensional molecular chain almost parallel to the b axis.

Key words: Hexamethylenbisamide(HMBA), 3,3’-(Pentane-1,5-diyl)bis (5,5-dimethylhydantoin) (PMDH), Anticancer activity, Cancer cell inducers of differentiation, Crystal structure