摘要
利用分子力学计算方法研究了β-榄香烯的构型和构象．通过能量最小化，对所有构象空间进行烯基取代基旋转势能极小点的全面搜索，确定了β-榄香烯的优势空间构象；
The configuration and conformation of β-elemene have been studied by computationa method of molecular mechanics PCMODEL. The optimized geometry of β-elemene has beer obtained by minimizing energy and exploring all the rotational minima for the substituents on the cyclohexyl ring. The calculation has been compared with single crystal X-ray results of the erivative of β-eldmene and discussed.
出处
《大连大学学报》
1999年第2期6-9,共4页
Journal of Dalian University
基金
国家自然科学基金!394708216
关键词
Β-榄香烯
立体结构
分子力学
X-射线衍射
抗癌药物
β-elemene, new drug of antitumor, stereo-chemistry, molecular mechanics,conformation
