摘要
系统研究了核磁共振碳谱和化学位移规律及其定量构谱关系（ＱＳＳＲ）．本文研究了一组十元素分子路径指数矢量ＶＰＭ，并发现它与烷烃化学位移和ＣＣＳ有良好线性相关性．采用多元线性回归进行准确估计与预测，结果优良．
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 13 C 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=∑i=0b * i(I=b 0+b 1p 1+b 2p 2+b 3p 3+b 4p 4+ +b np n =b 0+b 1p 1+b 2p 2+ +b qp q=∑qi=0b ip i =b *p where i=1 to I, q=1 to 9, with good results ( r =0.9965).
出处
《波谱学杂志》
CAS
CSCD
北大核心
1999年第3期243-254,共12页
Chinese Journal of Magnetic Resonance
基金
国家自然科学基金
国家教育部霍英东基金
优秀年轻教师基金
关键词
核磁共振波谱
化学位移和
CSS
VPM
烷烃
Molecular modelling, Chemical topology, Graph Theory, QSAR/QSPR/QSSR, 13 C NMR Chemical Shift Sum/ CSS , Alkanes, Integrator path index vector/ (VPM, P)
