CAJ | 학술논문

系统研究了核磁共振碳谱与化学位移和规律，以及分子拓扑指数在定量[结]构[波]谱关系（QSSR）中的应用. 本文基于分子路径长度矢量p=（P\-1, P\-2, P\-3,\:, P\-m）与分子中原子相互作用, 提出了一种新型原子距边矢量并发现它与烷烃13C NMR 化学位移有良好线性相关性, 回归方程及其统计参数为: CSC=aν+ap\-3=∑m\-j=0a\-jν\-j+a\-10p\-3=a\-0(ν\-0=1)+a\-1ν\-1+a\-2ν\-2+a\-3ν\-3+a\-4ν\-4+bP\-3, R>0.990, EV=94.5%, RMS<0.772, F=49.069-3513.18,结果良好.
계통연구료핵자공진탄보여화학위이화규률，이급분자탁복지수재정량[결]구[파]보관계（QSSR）중적응용. 본문기우분자로경장도시량p=（P\-1, P\-2, P\-3,\:, P\-m）여분자중원자상호작용, 제출료일충신형원자거변시량병발현타여완경13C NMR 화학위이유량호선성상관성, 회귀방정급기통계삼수위: CSC=aν+ap\-3=∑m\-j=0a\-jν\-j+a\-10p\-3=a\-0(ν\-0=1)+a\-1ν\-1+a\-2ν\-2+a\-3ν\-3+a\-4ν\-4+bP\-3, R>0.990, EV=94.5%, RMS<0.772, F=49.069-3513.18,결과량호.
Systematic studies were made on carbon-13 nuclear magnetic resonance (13C NMR) and its regularity of chemical shift (CS). In the present paper, A novel atomic distance-edge (ADE) vector or　ν vector expressed in the form of energy was developed and found to be correlated excellently with the chemical shift (CSC) for carbon-13 nuclear magnetic resonance (13C NMR). The multiple linear regression (MLR) equations, CSC=aν+ap\-3=∑m\-j=0a\-jν\-j+a\-10p\-3=a\-0(ν\-0=1)+a\-1ν\-1+a\-2ν\-2+a\-3ν\-3+a\-4ν\-4+bP\-3., of atomic modelling were established by the atomic distance-edge vector together with the path count of three bonding segment (C-C-C) It gives very good results for the modelled estimation and quantitative prediction with cross validation (CV) of leave-one-out (LOO) procedure. A reliable correlation model has been developed by using the combination of ADE vector (ν vector) and atomic path counts of length three (P\-3), as adjoin structural descriptors.