Quantitative structure spectroscopy relationships of carbon-13 nuclear magnetic resonance chemical shifts of steroids

Tong, Jianbo; Liu, Shilin; Zhou, Peng; Zhang, Shengwan; Li, S. Zhiliang

doi:10.1016/j.jmgm.2006.09.011

Journal of Molecular Graphics and Modelling

2007

DOI: 10.1016/j.jmgm.2006.09.011

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Quantitative structure spectroscopy relationships of carbon-13 nuclear magnetic resonance chemical shifts of steroids

Jianbo Tong

Shilin Liu

Peng Zhou

et al.

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Cited by 4 publications

References 36 publications

(33 reference statements)

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Simulation of 13C NMR chemical shifts of carbinol carbon atoms using quantitative structure-spectrum relationships

Yimin

Huang

et al. 2011

J. Cent. South Univ. Technol.

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A quantitative structure−spectrum relationship (QSSR) model was developed to simulate 13 C nuclear magnetic resonance (NMR) spectra of carbinol carbon atoms for 55 alcohols. The proposed model, using multiple linear regression, contained four descriptors solely extracted from the molecular structure of compounds. The statistical results of the final model show that R 2 = 0.982 4 and S=0.869 8 (where R is the correlation coefficient and S is the standard deviation). To test its predictive ability, the model was further used to predict the 13 C NMR spectra of the carbinol carbon atoms of other nine compounds which were not included in the developed model. The average relative errors are 0.94% and 1.70%, respectively, for the training set and the predictive set. The model is statistically significant and shows good stability for data variation as tested by the leave-one-out (LOO) cross-validation. The comparison with other approaches also reveals good performance of this method.

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Simulation of 13C NMR chemical shifts of carbinol carbon atoms using quantitative structure-spectrum relationships

Yimin

Huang

et al. 2011

J. Cent. South Univ. Technol.

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Correlation between 13C NMR chemical shifts and complete sets of descriptors of natural coumarin derivatives

Lisha

Zhu

et al. 2019

Chemometrics and Intelligent Laboratory Systems

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Simulation of 13C nuclear magnetic resonance spectra for isodon terpenoid

Yang

Tong

Liu

2008

Journal of Molecular Structure

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Quantitative structure spectroscopy relationships of carbon-13 nuclear magnetic resonance chemical shifts of steroids

Cited by 4 publications

References 36 publications

Simulation of 13C NMR chemical shifts of carbinol carbon atoms using quantitative structure-spectrum relationships

Simulation of 13C NMR chemical shifts of carbinol carbon atoms using quantitative structure-spectrum relationships

Correlation between 13C NMR chemical shifts and complete sets of descriptors of natural coumarin derivatives

Simulation of 13C nuclear magnetic resonance spectra for isodon terpenoid

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