Quantitative Relationship Between ~(13)C Nuclear Magnelic Resonance Chemical Shift and Structural Parameters of Acyclic Alcohol
- VernacularTitle:无环醇 ~(13)C NMR化学位移与其结构参数的定量关系
- Author:
Yimin DAI
;
Xun LI
;
Bo LIANG
;
Daowu YANG
;
Zhong CAO
;
Kelong HUANG
- Publication Type:Journal Article
- Keywords:
Alcohol;
~(13)C nuclear magnetic resonance;
chemical shift;
molecular structural parameter;
quantitative structure-spectrum relationship
- From:
Chinese Journal of Analytical Chemistry
2009;37(12):1754-1758
- CountryChina
- Language:Chinese
-
Abstract:
A newly developed topological vector of atom Y_C, equilibrium electro-negativity of atom q_e, molecular structural information parameter[N_H~i(i=α, β)] and γ calibration parameter were used to describe the local chemical microenvironment of 63 acyclic alcoholic compounds. Quantitative structural spectrum relationships (QSSR) was systematically made on relationship between ~(13)C NMR chemical shifts of 353 carbon atoms and their molecular structure descriptors. By partial least square regression(PLS), the statistical results indicated that the model correlation coefficient and standard error were 0.9915 and 2.4827, respectively. And the average absolute error was only 2.01×10~(-6) between the calculated and experimental chemical shifts for 353 carbon atoms. To validate the estimation stability for internal samples and the predictive capability for external samples of resulting models, leave-molecule-out(LMO) cross validation(CV) and external validation were performed. Compared with the reported result, not only the number of descriptors employed in this study was much fewer, but also the calculation was much easier.
