【作者】 王秀珍； 徐怡庄； 孙波； 许振华； R.D.Soloway； 黎乐民； 任镜清； 吴瑾光； 徐光宪；

【Author】 X-Z Wang,Y-Z Xu,B.Sun,Z-H Xu,R.D.Soloway~1,L-M Li,J-Q Ren,J-G Wu and G-X Xu Department of Chemistry,National Key Laboratory of Rare Earth Materials Chemistry and Application,100871,Beijing 1 GI Division,University of Texas,Medical Branch,Galveston,77555,USA

【机构】 北京大学化学系,稀土材料化学及应用国家重点实验室； 美国德州大学医学院；

【摘要】 <正>引言胆酸盐是胆汁中的主要成分,在消化过程起到了十分重要的作用。为了深入理解胆酸盐的结构和光谱之间关系,我们运用分子力学和简正坐标分析方法,并结合胆酸铯(CsC)的红外光谱和X射线衍射结果,对胆酸根离子进行计算研究.计算方法简正坐标分析是使用改进版的BMAT程序完成的,计算中所使用的分子坐标取自胆酸铯的单晶X射线衍射结果.分子力学计算使用N.L.Allinger等92更多还原

【Abstract】 Normal coordinate analysis and MM3 molecular mechanics calculation were performed on cesium cholate.The results showed that:(1) Good agreement between observed and calculated spectra were obtained with the normal coordinate analysis method.The MM3 molecular mechanics calculation can simulate the structure as well as most of vibrational frequencies of cholate quite well.(2) Because there exists inter-molecular hydrogen bonds between hydroxyl group and carboxyl group.Molecular mechanics calculation can not simulate the vibratinal frequencies of three OH group very well,so the assignment of the three OH stretching bands were made with the help of single crystal structure results of cesium cholate.(3) Molecular mechanics calculation results show that the CH2 groups in the steroid ring and CH2,CH3 groups on the side chain of cholate behave differently in the asymmetric stretching vibrational mode of C-H group.We suppose this spectroscopic feature stem from the steric character of cholate.更多还原