Tamir I, Mechoulam R, Meyer A Y
J Med Chem. 1980 Feb;23(2):220-3. doi: 10.1021/jm00176a022.
Conformational energy maps have been computed for the antiepileptic agents phenytoin and cannabidiol by the quantum-mechanical method of perturbative configuration interaction with localized orbitals (PCILO). The computation indicates that the spatial relationship between the two rings in the two drugs is similar and close to the respective structures in the crystal. This is supported by 1H and 13C NMR measurements. Hence, both compounds fulfill the stereochemical requirements suggested for anticonvulsant drug action.
已通过与定域轨道的微扰组态相互作用（PCILO）的量子力学方法计算了抗癫痫药物苯妥英和大麻二酚的构象能图。计算表明，这两种药物中两个环之间的空间关系相似，且与晶体中的相应结构相近。这得到了¹H和¹³C NMR测量结果的支持。因此，这两种化合物均符合抗惊厥药物作用所建议的立体化学要求。
