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研究３-甲基芬太尼衍生物与μ阿片受体的作用模型．方法：经过系统构象搜寻，用比较分子力场分析法（ＣｏＭＦＡ）研究三维定量构效关系．结果：①６种ＣｏＭＦＡ模型具有良好的预测活性，且每种模型均对应于１３个被研究化合物的低能构象；②μ药效基团的几何参数ｄ１（），ｄ２（），ｄ３（），ｄ４（），ｄ５（）和ｄ６（）分别为模型Ａ：５２，５４，４９，１０．６，１０２和５８；模型Ｂ：５２，６５，３６，１０６，１１６和５８；模型Ｃ：５２，４６，４９，１１６，９２和６５；模型Ｄ：５２，５４，４９，１０５，１０３和５８；模型Ｅ：３６，５４，４９，５７，７５和５７；模型Ｆ：５２，４７，４９，１１２，９５和６４．结论：可能存在几种活性构象与μ受体相互作用，并且不一定是最低能量构象．
To study the role of 3-methylfentanyl derivatives and μ opioid receptor model. METHODS: After systematic conformational search, the three-dimensional quantitative structure-activity relationship was studied using comparative molecular force field analysis (CoMFA). Results: ① The six kinds of CoMFA models had good predictive activity, and each model corresponded to the low energy conformation of 13 studied compounds. ② The geometrical parameters d1 (), d2 (), d3 (), d4 ), D5 () and d6 () are respectively model A: 52, 54, 49, 10.6, 102 and 58; model B: 52, 6 6, 10 6, 11 6 and 5 8; Model C: 5 2, 4 6, 4 9, 11 6, 9 2 and 6 5; Model D: ⑷ 4, 9 9, 10 5, 10 3 and 5 8; model E: 3 6,5 4,4 9,5 7,7 5 and 5 7; model F: 5 2, 4 7, 4 9, 11 2, 9 5 and 6 4. Conclusion: There may be several active conformations interacting with μ receptors and not necessarily the lowest energy conformation.