高等学校化学学报

高等学校化学学报 ›› 2002, Vol. 23 ›› Issue (12): 2264.

• 研究论文 • 上一篇    下一篇

Taibaihenryiin C的构型、构象及晶体结构

李宝林1, 郁开北2, 潘远江3   

  1. 1. 陕西师范大学化学与材料科学学院, 西安710062;
    2. 中国科学院成都有机化学研究所分析测试中心, 成都610041;
    3. 浙江大学化学系, 杭州310027
  • 收稿日期:2001-09-17 出版日期:2002-12-24 发布日期:2002-12-24
  • 通讯作者: 李宝林(1959年出生),男,博士,副教授,主要从事天然药物化学的研究.E-mail:baolinli@snnu.edu.cn E-mail:baolinli@snnu.edu.cn
  • 基金资助:

    陕西省自然科学研究计划项目资助

Configuration, Conformation and Crystal Structure for Taibaihenryiin C

LI Bao-Lin1, YU Kai-Bei2, PAN Yuan-Jiang3   

  1. 1. School of Chemistry and Material Science, Shaanxi Normal University, Xi'an 710062, China;
    2. Chengdu Institute of Organic Chemistry, Chinese Academy Sciences, Chengdu 610041, China;
    3. Department of Chemistry, Zhejiang University, Hangzhou 310027, China
  • Received:2001-09-17 Online:2002-12-24 Published:2002-12-24

PDF (PC)

被引次数

7

摘要： 从太白山产的鄂西香茶菜中分离得到新骨架的二萜类化合物TaibaihenryiinC,对其进行X射线衍射晶体结构分析,确定其分子中各取代基的相对构型、环构象及晶体结构.研究表明,C-3位的羟基和C-11位的乙酰氧基以C-20位的甲基为参考均位于β位;分子中的A环为椅式构象,B,C环接近于船式构象,D环接近于信封式构象.特别是在D环中存在较大的扭转角,使D环中有内应力存在,这表明该化合物具有潜在的生理活性.TaibaihenryiinC的晶体结构属正交晶系,P212121空间群,晶胞参数a=0.6162(1)nm,b=1.2730(1)nm,c=2.5193(3)nm,Z=4.在晶体中分子间通过C-3位的—OH氢与C-11位的乙酰氧基上的羰基氧形成分子间氢键,使分子在晶体中沿a轴呈螺旋结构排列.

关键词: 鄂西香茶菜, Taibaihenryiin C, 二萜, 晶体结构

Abstract: Relative configuration, conformation and crystal structure for Taibaihenryiin C(1) isolated from Isodon henryi was elucidated on the basis of the single-crystal X-ray diffraction analysis. The X-ray crystal structure showed that the hydroxyl at C-3 and the acetoxyl at C-11 were in the β-orientations, respectively, and ring A is in a chair conformation, rings B and C approximate in the boat conformations, ring D approximates an envelope conformation in compound 1, respectively. A bigger tensile force existing in ring D suggests that this compound is a potential bioactive diterpenoid. The crystal of compound 1 is in orthorhombic crystal system, space group P212121, accurate lattice constants: a=0.616 2(1) nm, b=1.273 0(1) nm, and c=2.519 3(3) nm, Z=4. The molecules arrange in a screw structure along a axis in the crystal resulted from intermolecular hydrogen bonds through the hydrogen atom of the hydroxyl at C-3 to the oxygen atom of the acetoxyl at C-11.

Key words: Isodon henryi, Taibaihenryiin C, Diterpenoid, Crystal structure

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