Chinese Journal of Magnetic Resonance ›› 2005, Vol. 22 ›› Issue (4): 383-389.

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Calculation of 13C Chemical Shifts of Dihydroflavone Using a Model Based on Atomic Electronegativity Interaction Vector

  

  1. 1.College of Chemistry and Chemical Engineering, Department of Pharmacy, Chongqing 400044, China;
    2.Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing Municipality, Division for Biomedical Engineering and Chemical Biology, Chongqing University, Chongqing 400044, China
  • Received:2005-05-08 Revised:2005-07-25 Published:2005-12-05 Online:2005-12-05
  • Supported by:

    重庆市应用基础项目(01-3-6)、国家春晖计划教育部启动基金(99-1-3/8)、霍英东基金(98-8-7)及重庆大学自主创新基金 (04-10-10)资助项目.

Abstract:

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 the 13C NMR chemical shifts and the AEIV/ASI of these atoms. The correlation coefficients (R) and standard deviation (SD) of molecular modeling (MM) were RMM=0.915 and SDMM=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 the RCV and SDCV values were found to be 0.909 and 15.324 ppm, respectively. The results indicate that the model established has favorable predictive capability and satisfactory stability in estimation.

Key words: 13C NMR, atomic electro-negativity interaction vector, atomic state index, dihydroflavone, chemical shift

CLC Number: