论文部分内容阅读
在分子力学能量优化项中加入由ＮＭＲ实验得到的几何参数二面角（相应于~３Ｊ_（ＨＨ）耦合常数）及质子间距所构造的约束函数，使分子力学计算得到的能量极小点的分子构象，其耦合常数（~３Ｊ_（ＨＨ））及质子间距同ＮＭＲ实验结果相符合。文中以（±）－３－（４＇－甲苯基）－１－氮杂双环［２．２．２］－３－辛醇为例，采用自编的ＮＭＲ参数约束的分子力学计算程序ＭＭ２ＮＪ对其构象进行了计算。所得结果与Ｘ射线衍射法比较，有较好的一致性
In the molecular mechanics energy optimization term, the constraint function constructed by the dihedral angle of the geometrical parameters (corresponding to the coupling constant of ~ 3J HH) and the proton spacing obtained by the NMR experiment is added so that the molecular energy obtained by the molecular mechanics is minimized Molecular conformation, its coupling constant (~ 3J_ (HH)) and proton spacing consistent with the NMR experimental results. Taking (±) -3- (4’-tolyl) -1-azabicyclo [2.2.2] -3-octanol as an example, the molecular mechanics calculation program MM2NJ Its conformation was calculated. The results obtained with the X-ray diffraction method, there is a better consistency