有机药物化学中不对称合成手性产率及其随温度变化规律的研究

STUDIES ON ASYMMETRICALLY SYNTHETIC CHIRAL YIELDS AND THE LAW OF THEIR CHANGING WITH TEMPERATURES IN ORGANIC OR MEDICINAL CHEMISTRY

本文首次用分子力学计算产物或过渡态分子内张力能来估算热力学或动力学,控制不对称合成反应生成的立体异构体的相对比例,并从热力学上推导了这一比例随温度变化公式,而且从实验上得到证明,在有机或药物化学最富有挑战性的领域——不对称合成中具有重要的理论和实际意义。

The asymmetrically synthetic chiral yields were first estimated by intramolecular steric energy of products (in the reaction controlled by thermodynamics or Hammand approach) or transition states (in the reaction controlled by kinetics) calculated by molecular mechanics. The relationship between the ration of steric isomerides and temperatures was established by thermodynamics and tested by synthetic experiments. The above-mentioned methods are very important to the synthetic design of an asymmetric molecule in organic or medicinal chemistry.