Synthesis and Crystal Structure of an Endothelin Receptor Antagonist Ambrisentan  

作　　者：魏群超 徐华强 张玲钰 王玉丽 谭初兵 赵桂龙 

机构地区：[1]Tianjin Key Laboratory of Molecular Design and Drug Discovery, Tianjin Institute of Pharmaceutical Research [2]School of Chemistry and Chemical Engineering, Shandong University

出　　处：《Chinese Journal of Structural Chemistry》2013年第8期1171-1174,共4页结构化学（英文）

基　　金：Supported by the Key Project of National Innovative Drug of China(2009ZX09301-008-P-05);the Science Foundation of Tianjin (12JCYBJC18800-2012)

摘　　要：The title compound was synthesized and its crystal structure was determined by single-crystal X-ray diffraction. The crystal is of orthorhombic system （C22H22N2O4, Mr = 378.42）, space group P2121 with a = 6.8786（12）, b = 14.259（2）, c = 19.712（3） A, V= 1933.5（6） A3, Z = 4, Dc = 1.300 g/cm3, f（000） = 800, μ= 0.090 mm-1, the final R = 0.0324 and wR = 0.0775 for 2410 observed reflections （I 〉 2σ（I））. The structure, especially the absolute configuration, of the title compound ambrisentan, an important endothelin receptor antagonist, was confirmed by single- crystal X-ray diffraction. The three aromatic rings in the lattice are basically orthogonal to one another. There is an intermolecular hydrogen bond in the crystal, which helps to further stabilize the crystal. One of the two non-classical intramolecular hydrogen bonds can help to stabilize the molecular conformation in the lattice.The title compound was synthesized and its crystal structure was determined by single-crystal X-ray diffraction. The crystal is of orthorhombic system （C22H22N2O4, Mr = 378.42）, space group P2121 with a = 6.8786（12）, b = 14.259（2）, c = 19.712（3） A, V= 1933.5（6） A3, Z = 4, Dc = 1.300 g/cm3, f（000） = 800, μ= 0.090 mm-1, the final R = 0.0324 and wR = 0.0775 for 2410 observed reflections （I 〉 2σ（I））. The structure, especially the absolute configuration, of the title compound ambrisentan, an important endothelin receptor antagonist, was confirmed by single- crystal X-ray diffraction. The three aromatic rings in the lattice are basically orthogonal to one another. There is an intermolecular hydrogen bond in the crystal, which helps to further stabilize the crystal. One of the two non-classical intramolecular hydrogen bonds can help to stabilize the molecular conformation in the lattice.

关 键 词：SYNTHESIS crystal structure AMBRISENTAN endothelin receptor antagonist 

分 类 号：TQ463[化学工程—制药化工]