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硫代磷酰胺酯类化合物具有除草活性,日本曾开发了甲基胺草磷,克蔓磷等品种。多年来我们对这类化合物进行了较系统的结构与活性的定量关系研究,并预测出某些新化全物具有较高的活性。研究中发现,分子中芳环邻位一经硝基取代,活性可较其芳基母体提高约十倍,但硝基若处于对位,则活性大大降低,用取代基的一般物理化学参数难以表证两者的区别,为了弄清其原因,我们对其三维结构进行了研究,根据X-衍射晶体结构数据进行量子化学计算和人工神经网络分析,预测出H-9201(O-甲
Thiophosphamide ester compounds with herbicidal activity, Japan has developed methylamine grass phosphorus, grams of phosphorus and other varieties. Over the years we have conducted a systematic study of the quantitative structure-activity relationship of these compounds and predicted that some of the new compounds have higher activities. It has been found in the study that when the ortho-position of the aromatic ring in a molecule is substituted by a nitro group, its activity can be increased by about ten times as that of its aryl parent, but if the nitro group is in the para position, the activity is greatly reduced, and the general physical and chemical parameters of the substituent In order to clarify the reason, we study the three-dimensional structure of the H-9201 (O-A) based on the data of X-ray crystallography and quantum chemical calculations and artificial neural network analysis.