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提出了用于表征分子内部化学微环境的结构描述子:原子电性作用矢量(AEIV),并将其应用于20个天然氨基酸103个13C原子核磁共振化学位移CS建模:δ=-190.514+7.352×ν1+63.998×ν2+49.252×ν3+39.678×ν4,取得优良效果.模型值、留一法(LOO)和留分法(LMO)交互校验的复相关系数分别为RMM=0.9660,RLOO=0.9577和RLMO=0.9577.
A structural descriptor for characterizing the chemical microenvironment of the molecule: the atom electronegativity vector (AEIV) was proposed and applied to 20 natural amino acids 103 13C nuclear magnetic resonance chemical shift CS modeling: δ = -190.514 + 7.352 × ν1 + 63.998 × ν2 + 49.252 × ν3 + 39.678 × ν4, the complex correlation coefficients of model values, LOO and LMO were RMM = 0.9660, RLOO = 0.9577 and RLMO = 0.9577.