CAJ | 학술논문

系统研究了核磁共振碳谱与化学位移和规律,以及拓扑图论方法在定量结构波谱关系(QSSR)中的应用.本文基于路径长度矢量p=p1,p2,p3,...,pm)组合研究提出了一种新的整数型拓扑图论指数M=(p1+p2)+(p1-p3),并发现它与烷烃13C NMR 化学位移和有良好线性相关性: 回归方程及其统计参数为CSS=+14.329M-21.089;n=65,R=0.991,SD=7.684,F=3648.021,U=215381.656,Q=3719.563;交互校验CV结果为:R=0.990,R2(01)=0.981,SD(01)=8.086,F(01)=3288.113,U(01)=214982.172,Q(01)=4119.042.
계통연구료핵자공진탄보여화학위이화규률,이급탁복도론방법재정량결구파보관계(QSSR)중적응용.본문기우로경장도시량p=p1,p2,p3,...,pm)조합연구제출료일충신적정수형탁복도론지수M=(p1+p2)+(p1-p3),병발현타여완경13C NMR 화학위이화유량호선성상관성: 회귀방정급기통계삼수위CSS=+14.329M-21.089;n=65,R=0.991,SD=7.684,F=3648.021,U=215381.656,Q=3719.563;교호교험CV결과위:R=0.990,R2(01)=0.981,SD(01)=8.086,F(01)=3288.113,U(01)=214982.172,Q(01)=4119.042.
Systematic studies were made on carbon-13 nuclear magnetic resonance (13C NMR) and its regularity of chemical shift sum (CSS). In this paper, a novel integer molecular graph-theoretical invariant, called M-index, was developed and found to be excellently correlated with 13C NMR CSS of alkanes with good results through cross validation (CV) of the leave-one-out (LOO) procedure:CSS=14.329M-21.089; n=65,R=0.991,SD=7.684,F=3648.021,U=215381.656,Q=3719.563; CV:R=0.990, R2(01)=0.981, SD(01)=8.086, F(01)=3288.113, U(01)=214982.172, Q(01)=4119.042.