The quantitative relationship between the structure of oxime-ether compounds containing sulfur(oxygen) and their insecticidal activity against leafhopper was studied by comparative molecular field analysis(CoMFA). The...The quantitative relationship between the structure of oxime-ether compounds containing sulfur(oxygen) and their insecticidal activity against leafhopper was studied by comparative molecular field analysis(CoMFA). The results showed that the contributions of steric and electrostatic fields to the activity were 47.5% and 52.5%, respectively. The coefficient q2 of cross validation and the relation coefficient r2 of non-cross validation for the model established by the study were 0.628 and 0.971, respectively, its F value was 133.840 and the standard deviation was 0.109. These values indicated that the model might have a good predictability. The contour maps of the model will give the basis on the structure modification.展开更多
The steric and electrostatic effects of N1 substituted groups of fluoroquinolones and the way to find the new group with high activities by Comparative Molecular Field Analysis (CoMFA) have been studied. The results i...The steric and electrostatic effects of N1 substituted groups of fluoroquinolones and the way to find the new group with high activities by Comparative Molecular Field Analysis (CoMFA) have been studied. The results indicated that: (1) The activity of N1 position was mainly determinted by the steric effect, but the electrostatic effect is also important; (2) No new N1 substituted group with higher activity was found from the coefficient plots of CoMFA, which reflected the experimental Iesults of late of years.展开更多
文摘The quantitative relationship between the structure of oxime-ether compounds containing sulfur(oxygen) and their insecticidal activity against leafhopper was studied by comparative molecular field analysis(CoMFA). The results showed that the contributions of steric and electrostatic fields to the activity were 47.5% and 52.5%, respectively. The coefficient q2 of cross validation and the relation coefficient r2 of non-cross validation for the model established by the study were 0.628 and 0.971, respectively, its F value was 133.840 and the standard deviation was 0.109. These values indicated that the model might have a good predictability. The contour maps of the model will give the basis on the structure modification.
文摘The steric and electrostatic effects of N1 substituted groups of fluoroquinolones and the way to find the new group with high activities by Comparative Molecular Field Analysis (CoMFA) have been studied. The results indicated that: (1) The activity of N1 position was mainly determinted by the steric effect, but the electrostatic effect is also important; (2) No new N1 substituted group with higher activity was found from the coefficient plots of CoMFA, which reflected the experimental Iesults of late of years.
