高等学校化学学报

高等学校化学学报 ›› 1993, Vol. 14 ›› Issue (12): 1719.

• 研究论文 • 上一篇    下一篇

二维核磁共振波谱和分子力学方法计算香茶菜醛溶液中的三维空间结构

杨延武1, 姬昂1, 何炳林1, 许肖龙2, 王德华2, 钱保功2, 赵清治3   

  1. 1. 南开大学高分子化学研究所, 天津 300071;
    2. 中国科学院武汉物理所波谱与原子分子物理国家重点实验室;
    3. 河南医科大学有机化学教研室
  • 收稿日期:1993-02-23 修回日期:1993-05-13 出版日期:1993-12-24 发布日期:1993-12-24
  • 通讯作者: 杨延武, 男, 30岁.博士, 讲师.
  • 作者简介:杨延武, 男, 30岁.博士, 讲师.
  • 基金资助:

    国家自然科学基金;兰州大学应用有机国家重点实验室

Determination of Three-Dimensional Structures of Amethystonal in Solution by< 2D-NMR and Molecular Mechanics Calculation

YANG Yan-Wu1, JI Ang1, HE Bing-Lin1, XU Xiao-Long2, WANG De-Hua2, QIAN Bao-Gong2, ZHAO Qing-Zhi3   

  1. 1. Institute of Polymer Chemistry, Nankai University, Tianjin, 300071;
    2. Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics, The Chinese Academy of Sciences, Wuhan;
    3. Department of Organic Chemistry, Henan University of Medical Science, Zhengzhou
  • Received:1993-02-23 Revised:1993-05-13 Online:1993-12-24 Published:1993-12-24

PDF (PC)

被引次数

2

摘要： 采用二维核磁共振波谱完全归属了天然有机化合物香茶菜醛的1H和13CNMR化学位移,测定了部分质子的偶合常数,并用孤立自旋对近似方法定量处理香茶菜醛的相敏NOESY谱,根据1/rij8∝Aij计算出相应的质子间距离.其溶液中的三维空间结构采用以NMR结构参数为初始数据的WUPH计算程序和分子力学能量优化(MM2)完成计算.计算结果表明,得到的香茶菜醛在溶液中的三维空间结构反映了该化合物在溶液中的真实空间结构.

关键词: 2D-NMR, NOESY, 三维空间结构, 香茶菜醛

Abstract: Amethystonal was an effectively antineoplastic, antiphlogistic and antibacterial component first isolated from the leaves of Rbdosia amethystoides(Beath) C.Y.WUet Hsuen., a Chinese herbal medicine collected in Henan province of China.The 13Cand 1H NMRspectra were comepletely assigned by decoupled 13Cspectrum, DEPT, hetero- and homo-nuclear correlation spectra.The proton coupling constants were measured by resolution-enhanced ID-1Hspectrum and 2D-J-resolved spectrum.The interproton distances between proton i and j were calculated according to 1/rij6∝, where Aij was the integration value of the cross peak in phase sensitive NOESYspectrum.The initial spatial structure of amethystonal in solution was computed by WUPHmethod with the structural parameters measured by NMRexperiments as input data, and the minimized three dimensional structure was obtained through the molecular mechanics calculation on the basis of WUPHcalculation.The interproton distances of each proton pairs obtained from the cross peaks in phase sensitive NOESYspectrum were calculated from the atomic coordinates, and the coupling constants of protons were predicted from the dihedral angles given by MM2 method with Karplus equation.The maximum deviation between interproton distances calculated with energy minimizing calculation and that obtained from NOESYexperimental data of amethystonal was 0.045 nm, and the root-mean-square deviation was 0.023 nm.The analysis of interproton distances together with the analysis of coupling constants indicated that the com-binization of WUPHmethod based upon the NMRexperimental data with the molecular mechanics (MM2) calculation could provide the three-dimensional structure of amethystonal in solution.

Key words: 2D-NMR, NOESY, Three-dimensional structrue in solution, Amethystonal

TrendMD: