【摘要】 提出以原子电性距离矢量（VAED）描述20种天然氨基酸中不同等价碳原子的化学环境，结合γ效应校正与碳原子类型，建立核磁共振碳谱（13CNMR）化学位移（CS）的五参数线性模型.用于氨基酸分子中4类不同的等价碳原子化学位移的估计，复相关系数分别为R＝0.9864，0.9513，0.9463，0.9567；均方根误差分别为RMS＝0．5544，2.5232，11．3096，4.9098ppm经交互校验，模型稳定性较好．并综合几种处理方法，找到一种较好的建模方法，将它用于4个外部样本化学位移的定量预测，结果良好.更多还原

【Abstract】 In bioorganic analysis, abundant structural information can be provided by 13C NMR,and more and more attentions have recently been paid on its molecular modelling and quantitative prediction on the basis of the relationship of chemical shift of carbon nuclear magneticresonance with descriptor variables of chemical structure. By using multiple linear regression(MLR) and factor analysis (FA) techniques, quantitative 13C NMR models are achieved toaccurately express correlation of 13C NMR chemical shifts with structural parameters and tosucessfully predict the chemical shift (CS) of any other compounds optimally. First, the history and progress in quantitative- strycture-spectra relationship (QSSR ) were critically reviewed. MLR and FA were simply introduced. Next, Matlab and True Basic programs forquantitative molecular modelling (QMM) were designed by ourselves. Then, investigation ofNMR CS for all 20 natural amino acids was estimated and predicted with the atom distanceedge vector (ADEV) and γ calibration, the result indicated that there exists a simply multiple linear relationship between CS and ADEV.更多还原