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KMID : 0903520050480030252
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Journal of the Korean Society of Agricultural Chemistry and Biotechnology
2005 Volume.48 No. 3 p.252 ~ p.257
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3D-QSAR on the Herbicidal Activities of New 2-(4-(6-chloro-2-benzoxazolyloxy)phenoxy)-N-phenylpropionamide Derivatives
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Seong Nak-Do
Jeong Hoon-Sung
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Abstract
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Three-dimensional quantitative structure-activity relationships (3D-QSARs) for the herbicidal activities against pre-emergence barnyard grass (Echinochloa crus-galli) by new 2-(4-(6-chloro-2-benzoxazolyloxy) phenoxy)-N-phenylpropion amide derivatives were studied quantitatively using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methodologies. The best CoMFA model (AI-2) and CoMSIA model (AII-4) were derived from an atom based fit alignment and a combination of CoMFA fields. The herbicidal activities from CoMFA and CoMSIA contour maps showed that the activity will be able to be increased according to the substituents variation on the N-phenyl ring.
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KEYWORD
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2-(4-(6-chloro-2-benzoxazolyloxy)phenoxy)-N-phenylpropionamides, herbicidal activity, pre-emergence barnyard grass, CoMFA & CoMSIA model
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