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本文利用量子化学半经验ＭＮＤＯ方法研究了一系列３－甲基芬太尼和羟甲芬太尼衍生物，发现由Ｎ１和Ｏ１６构成的负电中心对与受体结合十分重要，而其３位甲基可能与受体上疏水小穴结合，同时影响苯丙酰胺（ｐｈＡ）的位置和空间取向，在此基础上使用偏最小二乘法（ＰＬＳ）方法进行定量构效关系研究，建立了良好的ＱＳＡＲ模型。证实主要影响活性的因素为ｐｈＡ的空间位置和取向、Ｏ１６与受体的结合能力以及３位甲基与ｐｈＡ的相对位置。
In this paper, a series of derivatives of 3-methylfentanyl and oxymetazidine have been studied by semi-empirical quantum MNDO method. It is found that the negative charge center formed by N1 and O16 is very important for the binding to receptors. Base may bind to the hydrophobic small holes on the receptor and affect the position and spatial orientation of the phenylpropionamide (phA). Based on this, the PLS method was used to study the quantitative structure-activity relationship, and a good QSAR model was established . The main factors that confirm the activity are the spatial location and orientation of phA, the binding capacity of O16 to the receptor, and the relative position of the 3-position methyl and phA.