새로운 2-(4-chloro-5-(2-chloroallyloxy)-2-fluorophenyl)-3-thioalkoxy-2,3,4,5,6,7-hexahydroisoindol-1-one 유도체의 hexahydroisoindol-1-one 고리상 R-치환기 변화에 따른 논피(Echinochloa crusgalli)와 벼(Orysa sativa L.)에 대한 제초활성에 관한 비교 분자장 분석(CoMFA) 모델을 유도하고 두 초종에 대한 선택성에 관하여 논의하였다. 가장 양호한 두 모델(B2 및 R7)의 통계결과는 교차 확인값 $q^2({r^2}_{cv.}=0.529{sim}0.755)$과 비교차 확인값$({r^2}_{ncv.}=0.937{sim}0.945)$에 기초하여 가장 양호한 예측성을 보였다. 그리고 논피에 대한 모델(B2)의 예측성과 적합성이 벼에 대한 모델(R7) 보다도 통계적으로 양호하였다. 또한, 두 모델과 기여도로부터 정전기장과 hexahydroisoindol-1-one 고리상 S-phenyl 기의 ortho-위치에 있는 입체장이 두 초종 간 선택적인 제초활성에 미치는 중요한 요소이었다.
The comparative molecular field analyses (CoMFA) models for the herbicidal activities against barnyardgrass (Echinochloa crus-galli) and rice plant (Orysa sativa L.) by the substituent (R) on the hexahydroisoindol-1-one ring in a series of new 2-(4-chloro-5-(2-chloroallyloxy)-2-fluorophenyl)-3-thioalkoxy-2,3,4,5,6,7-hexahydroisoindol-1-one derivatives were conducted and discussed for selectivity between both plants. The statistical results of the two best models (B2 & R7) showed the best predictability for the herbicidal activities based on the cross-validated value $q_2(r^2cv.=0.529{sim}0.755)$ and none cross-validated value $({r^2}_{ncv.}=0.937{sim}0.945)$, respectively. Based on the findings, the predictability and fitness of the model (B2) for barnyard grass was better than that of the model (R7) for rice plant. From the two models and contour maps, it is revealed that the novel selective character for herbicidal activity between the two plants depend on the electrostatic field and steric field for the substituent of ortho-positions on the S-phenyl group as R-substituent in hexahydroisoindol-1-one ring.
논피벼2-(4-chloro-5-(2-chloroallyloxy)-2-fluorophenyl)-3-thioalkoxy-234567-hexahydroisoindol-1-ones 유도체선택적 제초활성CoMFA 모델Barnyardgrass (Echinochloa crus-galli)rice plant (Orysa sativa L)2-(4-chloro-5-(2-chloroallyloxy)-2-fluorophenyl)-3-thioalkoxy-234567-hexahydroisoindol-1-onesselective herbicidal activityCoMFA model3D-QSAR
