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用X射线衍射方法测得两个有抗惊活性的3-吡唑烷酮化合物(1:1-丁基-5-对氟苯基-3-吡唑烷酮,2:1-丙基-5-对甲基苯基-3-吡唑烷酮)的分子结构,并用CNDO/2方法计算了它们的原子净电荷.结果表明R~1取代基的推电子能力影响3-吡唑烷酮主体分子骨架五元环中共轭酰胺体系的C—N和C—O键长以及电子云分布.增大R~1的推电子能力有利于抗惊活性的增加.而R~5取代基主要影响分子的疏水性及分子形状.
Two anti-antiviral 3-pyrazolidinone compounds (1: 1-butyl-5-p-fluorophenyl-3-pyrazolidinone, 2: 1-propyl- 5-p-methylphenyl-3-pyrazolidinone) were calculated and their net atomic charges were calculated by CNDO / 2 method.The results showed that the electron donating ability of R 1 substituent affected the 3-pyrazolidone The C-N and C-O bond lengths and the electron cloud distribution of the conjugated 5-membered ring in the 5-membered ring of the main molecular backbone increased the electron-donating ability of R ~ 1, which was conducive to the increase of anti-shock activity. Molecular hydrophobicity and molecular shape.