Simulation of 13C Nuclear Magnetic Resonance Spectra for Derivatives of Bases and Nucleotides

A quantitative structure spectroscopy relationship (QSSR) model of 13C nuclear magnetic resonance (NMR) in 630 carbon atoms of 81 derivatives of bases and nucleotides has been developed using atomic electronegativity interaction vector (AEIV) and atomic hybrid state index (AHSI) combined with γ calibration. The prediction correlation coefficient (R) value of the QSSR model based on multiple linear regression analysis was 0.970. The stability and prediction capacity of the QSSR model have been tested using the leave-one-out and leave-group (molecular)-out cross-validation methodology. The correlation coefficients R obtained were 0.969 and 0.969, respectively. Excellent results were obtained by successfully predicting the correlation between the chemical shifts and the structural parameters for three series of derivatives of bases and nucleotides. The correlation coefficients R were 0.969, 0.921, and 0.884, which showed that the predictive potential of the proposed models was quite robust.