ON 13C NMR SPECTROSCOPY:Approach to Chemical Shift Sum (CSS) in Alkanes by Stepwise Multiple Linear Regression (SMR) with Molecular Path Index Vector (VPM)

Chinese Journal of Magnetic Resonance ›› 1999, Vol. 16 ›› Issue (3): 243-254.

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ON ¹³C NMR SPECTROSCOPY:Approach to Chemical Shift Sum (CSS) in Alkanes by Stepwise Multiple Linear Regression (SMR) with Molecular Path Index Vector (VPM)

Xia Zhining¹, Yu Banmei², Yuan Xiaoyan^3,4, Mo Liyu², He Ping¹, Deng Yiqiong^3,4, Li Zhiliang^1,3

1. College of Chemistry and Chemical Engineering, Institute of Molecular Pharmacy/IMP, Chongqing University, Chongqing 400044;
2. Department of Applied Physics, Changsha Institute of Technology, Changsha 410073;
3. College of Chemistry and Chemical Engineering, Institute of Chemometrics and Pharmacy/ICP, Hunan University, Changsha 410082

Received:1998-10-12 Revised:1999-02-05 Published:1999-06-05 Online:2018-01-11

Abstract

Abstract: Systematic studies were made on graph theory in quantitative structure-activity/property relationships (QSAR/QSPR). Here, molecular modelling was done on quantitative structure-spectra relationship (QSSR) studies. Chemical shift sums (CSS) for ¹³C NMR in alkanes were well correlated with a set of molecular graph indices, called path of length one through ten, as a simple set of multiple linear regression equations:
CSS=b^* P or CCS=b_i^*(I=b₀+b₁p₁+b₂p₂+b₃p₃+b₄p₄+…+b_np_n
=b₀+b₁p₁+b₂p₂+…+b_qp_q=b_ip_i=b ^*p
where i=1 to I, q=1 to 9, with good results (r=0.9965).

Key words: Molecular modelling, Chemical topology, Graph Theory, QSAR/QSPR/QSSR, ¹³C NMR Chemical Shift Sum/CSS, Alkanes, Integrator path index vector/(VPM,P)

Xia Zhining, Yu Banmei, Yuan Xiaoyan, Mo Liyu, He Ping, Deng Yiqiong, Li Zhiliang. ON ¹³C NMR SPECTROSCOPY:Approach to Chemical Shift Sum (CSS) in Alkanes by Stepwise Multiple Linear Regression (SMR) with Molecular Path Index Vector (VPM)[J]. Chinese Journal of Magnetic Resonance, 1999, 16(3): 243-254.

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ON ¹³C NMR SPECTROSCOPY:Approach to Chemical Shift Sum (CSS) in Alkanes by Stepwise Multiple Linear Regression (SMR) with Molecular Path Index Vector (VPM)

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