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.本文基于矢量路径长度矢量p=（P1, P2, P3,…,Pm）与分子中原子相互作用,提出了一种新型分子距边矢量并发现它与烷烃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=bν+p3=Σmj=0bjνj +b10p3=b0ν+b1ν1+b2ν2+b3ν3+b4ν4+b5ν5+b6ν6+b7ν7+b8ν8+b9ν9ν+b10P3 =-13.6011+22.2133 ν1+28.4121 ν2+25.9416 ν3+26.6709 ν4+14.4976 ν5+5.7240 ν6-5.3830 ν7-3.2152 ν8-15.0213 ν9-25.7099 ν10+12.2786P3 (n=63, R=0.9970, EV=99.68%, RMS=3.7348, F=2418.2; 交互校验CV为: R=0.9893, EV=98.83%, RMS=7.1261, F=664.046); 结果良好.
계통연구료핵자공진탄보여화학위이화규률，이급분자탁복지수재정량[결]구[파]보관계（QSSR）중적응용.본문기우시량로경장도시량p=（P1, P2, P3,…,Pm）여분자중원자상호작용,제출료일충신형분자거변시량병발현타여완경13C NMR 화학위이화유량호선성상관성, 회귀방정급기통계삼수위: CSS=bν+p3=Σmj=0bjνj +b10p3=b0ν+b1ν1+b2ν2+b3ν3+b4ν4+b5ν5+b6ν6+b7ν7+b8ν8+b9ν9ν+b10P3 =-13.6011+22.2133 ν1+28.4121 ν2+25.9416 ν3+26.6709 ν4+14.4976 ν5+5.7240 ν6-5.3830 ν7-3.2152 ν8-15.0213 ν9-25.7099 ν10+12.2786P3 (n=63, R=0.9970, EV=99.68%, RMS=3.7348, F=2418.2; 교호교험CV위: R=0.9893, EV=98.83%, RMS=7.1261, F=664.046); 결과량호.
Systematic studies were made on carbon-13 nuclear magnetic resonance (13C NMR) and its regularity of chemical shift sum　(CSS). In the present paper, a novel molecular distance-edge vector (VMDE) or ν vector expressed in the form of energy was developed and found to be correlated excellently with the chemical shift sum (CSS) for carbon-13 nuclear magnetic resonance (13C NMR). The multiple linear regression (MLR) equation of molecular modelling was established by the molecular 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 prediction with cross validation (CV) of leave-one-out (LOO) procedure: CSS=bν+p3=Σmj=0bjνj +b10p3=b0ν+b1ν1+b2ν2+b3ν3+b4ν4+b5ν5+b6ν6+b7ν7+b8ν8+b9ν9ν+b10P3 =-13.6011+22.2133 ν1+28.4121 ν2+25.9416 ν3+26.6709 ν4+14.4976 ν5+5.7240ν6-5.3830 ν7-3.2152 ν8-15.0213 ν9-25.7099 ν10+12.2786P3 (n=63, R=0.9970, EV=99.68%, RMS=3.7348, F=2418.2, CV: R=0.9893, EV=98.83%, RMS=7.1261, F=664.046). A reliable correlation model has been developed by using the combination of MDE vector (ν vector) and molecular path counts of length three (P3), as adjoin structural descriptors.