Calculation of 13C Chemical Shifts of Dihydroflavone Using a Model Based on Atomic Electronegativity Interaction Vector
二氢黄酮类化合物的核磁共振碳谱模拟研究

In this study,atomic electro-negativity interaction vector(AEIV) and atomic state index(ASI) were formulated to describe the chemical environment and atomic state of 255 carbon atoms.Using the multiple linear regression(MLR) technique,a quantitative model was established to define the relationship between the13C NMR chemical shifts and the AEIV/ASI of these atoms.The correlation coefficients(R)and standard deviation(SD)of molecular modeling(MM) wereRMM=0.915 andSDMM= 14.879 ppm,respectively.Leave-one-out(LOO) cross-validation(CV) technique was applied to validate the prediction capability of the model using an external test set,and theRCVandSDCVvalues were found to be 0.909 and 15.324 ppm,respectively.The re-sults indicate that the model established has favorable predictive capability and satisfac-tory stability in estimation.