Chinese Journal of Magnetic Resonance ›› 2006, Vol. 23 ›› Issue (1): 65-70.

• Articles • Previous Articles     Next Articles

Calculation of 13C Chemical Shift for Pyranoses

  

  1. 1.College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China; 
    2.Key Laboratory of Biomedical Engineering of Educational Ministry and Chongqing City, Chongqing 400044, China
  • Received:2005-04-30 Revised:2005-10-28 Published:2006-03-05 Online:2006-03-05

Abstract:

In this study, 338 equivalence resonance carbon atoms in 54 pyranoses were characterized by the two dimensional topological structure of the molecules and the atomic elementary electronegativity interaction vector (AEIV). Three-parameter multiple linear regression was used to simulate 13C chemical shifts of these atoms. Correlation coefficient Rcum of the model was 0.969 6. Leave-one-out cross-validation was used to verify the predictive abilities of this model, and the correlation coefficient Qcum was found to be 0.968 6.

Key words: 13C chemical shift, pyranoses, atomic elementary electronegativity interaction vector, multiple linear regression

CLC Number: