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含氮杂环硫脲类化合物具有显著的生物活性,被广泛应用到农业和医药行业中。本文选取并合成了11种含氮杂环硫脲类单酰基化合物,在相同条件下,测定了它们对苹果干腐病菌的室内毒力作用,获得了抗苹果干腐病菌的半数抗菌活性值lg EC50。采用量子化学的MM2,MOPAC及密度泛函B3LYP方法,计算出这11种化合物的16种电子结构参数,采用SPSS19.0软件中的线性回归方法,筛选出影响抗菌活性显著的2个变量,建立其结构与抗菌活性之间的关系,并对新合成的化合物进行了活性预测,结果表明,(1)取代基的最高占据轨道能量(EHOMO)和分子平均极化率(P)对化合物活性有重大影响;(2)预测数据与实验值的误差分别只有0.04和-0.54,说明本文的方程模型预测能力较强,这为新型高效硫脲类杀菌剂的设计与合成提供了必要的理论和实验指导。
Nitrogen-containing heterocyclic thiourea compounds have significant biological activity and are widely used in agriculture and pharmaceutical industry. In this paper, eleven kinds of mono-acyl compounds containing nitrogen-containing heterocyclic thiourea were selected and synthesized. Under the same conditions, their indoor toxic effects on dry rot of apple were determined, and the half antibacterial activity against dry rot of apple EC50. Sixteen electronic structure parameters of the eleven compounds were calculated by MM2, MOPAC and density functional B3LYP methods. Two variables influencing the antibacterial activity were screened by using the linear regression method of SPSS19.0 software to establish The results showed that (1) the highest occupied molecular orbital energy (EHOMO) and the average molecular polarizability (P) of the substituent had no effect on the activity of the compounds (2) the error between the predicted data and the experimental data is only 0.04 and -0.54, respectively. This shows that the equation model in this paper has strong prediction ability, which provides the necessary theory and experiment for the design and synthesis of the novel high-efficiency thiourea bactericide guide.