DESIGN, SYNTHESIS AND BIOLOGICAL-ACTIVITY OF NOVEL HERBICIDES TARGETED ALS (VI) - THE ELECTRONIC-STRUCTURE OF HERBICIDAL PYRIMIDINYL(THIO)ETHER COMPOUNDS AND THE MOLECULAR DESIGN OF NOVEL HERBICIDES

Pyrimidinyl(thio)ether compounds are a kind of novel class of ALS inhi bitors, In view of quantum pharmacology, their electronic structure wa s firstly investigated by means of quantum chemical calculations, The results revealed that there is a large electronegative region around t he pyrimidinyl moiety in the highly active molecule. The herbicidal ac tivity is related to the potency of electric charge translocation of t he heterocyclic regions, On the basis of the above results, a novel ki nd of herbicides was designed and synthesized and was found to exhibit a good herbicidal activity with pI(C50) over 7.