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应用半经验量子化学AM1法获得18种3-芳氧基-6-氯哒嗪化合物的优势构象,再用AM1法和分子图形学技术获得其电子结构参数和几何结构参数,然后采用多元线性回归分析(MLR)和人工神经网络误差反传算法(BP)将这些参数和化合物对油菜的抑制活性相关联。MLR和BP建模的复相关系数(R2)、去一法(LOO)交互检验复相关系数(R2cv)分别为0.840,0.743和0.889,0.733,表明所建立的QSAR模型的稳定性和预测能力良好。结果表明,苯环上应尽量避免大体积取代基的引入,在2号位引入的取代基可稍大些;在苯环2、4、6位引入供电子基团、3位引入吸电子基团可提高化合物的除草活性,所建模型可为哒嗪类除草剂的设计合成提供理论指导。
The semi-empirical quantum chemistry AM1 method was used to obtain the dominant conformations of 18 3-aryloxy-6-chloropyridazine compounds. The electronic structure parameters and geometrical structure parameters were obtained by AM1 method and molecular graph technique. Analysis (MLR) and Artificial Neural Network Error Backpropagation (BP) correlate these parameters with the inhibitory activity of the compounds on rapeseed. The complex correlation coefficient (R2cv) between the MLR and BP modeling of R2 and LOO were 0.840, 0.743 and 0.889, 0.733 respectively, indicating that the stability and prediction ability of the established QSAR model is good . The results showed that the introduction of bulky substituents should be avoided as much as possible on the benzene ring, the substituents introduced at the 2 position may be slightly larger, the electron donating groups are introduced at the positions 2, 4 and 6 of the benzene ring, and the electron withdrawing group The group can improve the herbicidal activity of the compounds. The model can provide theoretical guidance for the design and synthesis of pyridazine herbicides.