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Theoretical study on conformation of silybinin
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- Author:
- No author available
- Journal Title:
- CHINESE TRADITIONAL AND HERBAL DRUGS
- Issue:
- 4
- DOI:
- 10.3321/j.issn:0253-2670.2004.04.005
- Key Word:
- 水飞蓟宾;构象搜索;密度泛函方法
Abstract： 目的水飞蓟宾RRRR对映体分子中存在多个可变的二面角,可以产生许多立体构象,旨在从理论上寻找其合理构象.方法采用二面角系统搜索后,结合AM1方法确定主要构象,以B3LYP/6-31G*方法优化构型后,在B3LYP/3-21G水平计算了振动频率和热力学参数.结果得到了各二面角的分布情况,找出了主要的局部构象,明确了C9-C11和C18-C22旋转主要引起分子构象变化,4种主要构象能量差异较小,都有存在的可能性,二面角C19-C18-C22-C32和C8-C9-C11-C16变化的能量曲线表明,C9-C11旋转的能垒很小,受C19的羟甲基影响,C18-C22旋转能垒较大.结论水飞蓟宾RRRR对映体主要以4种构象的形式存在.
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