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利用分子力学方法研究了1-苯基-3-甲基-4-(烟酰)-吡唑啉-5-酮(A)和1-苯基-3-甲基-4-(异烟酰)-吡唑啉-5-酮(B)及反应可能生成的烯醇式异构体(C)、(D)。系统搜索结果可以看出酮式能量最低,和实验结果相吻合,表明设计结果正确,为进一步设计开发新型配体提供了可靠的方法。
The molecular dynamics method was used to study the effects of 1-phenyl-3-methyl-4- (nicotinoyl) -pyrazolin- ) -pyrazolin-5-one (B) and the enol-isomer (C) which may be formed by the reaction, (D). The result of system search shows that the energy of ketones is the lowest, which agrees well with the experimental results. It shows that the design results are correct and provides a reliable method for further designing and developing new ligands.