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基于本实验室提出一种新型以势能形式表达的分子距边矢量 ,深入地系统研究了核磁共振碳 -1 3谱化学位移和 (CSS)规律以及分子拓扑指数矢量在定量结构波谱关系(QSSR)中的应用 .借助多种计量化学方法包括多元线性回归、逐步多元回归、主成分回归、主筛选回归等进行分子拟模和定量相关研究 ,发现烷烃13CNMR化学位移和 (CSS)与其分子距边矢量及路径长度指数有良好线性相关性 ,回归方程及其统计参数为 :CSS=bν +cp3=∑mj=0bjνj+b11p3=b0 ν+b1ν1+b2 ν2 +b3ν3+b4ν4+b5 ν5 +b6 ν6 +b7ν7+b8ν8+b9ν9+b10 ν10 +b11p3=-1 3 .576+ 2 2 .1 79ν1+ 2 8.4 0 7ν2 + 2 5.950ν3+ 2 6.690ν4+ 1 4.4 98ν5 + 5.72 6ν6 -5.3 79ν7-3 .2 1 4ν8-1 5.0 2 1ν9-2 5.71 0ν10 + 1 2 .2 78p3 n=63 ,R =0 .997,EV =99.68% ,RMS =3 .73 48,SD =4 .1 1 8,F =773 .1 1 6,U =1 442 2 8.84 4 ,Q=864 .93 8;CV :R2 CV =0 .980 ,EV=98.83 % ,RMS=7.1 2 61 ,SDCV=7.63 4,FCV =2 2 1 .72 0 ,UCV =1 42 1 2 1 .891 ,QCV =2 971 .896.结果良好 .
Based on the proposed new molecular distance vector in the form of potential energy, our laboratory systematically studied the chemical shift and (CSS) laws of NMR and the correlation between the molecular topological index vector and QSSR. .Molecular modeling and quantitative correlation studies of various metrological methods including multivariate linear regression, stepwise multiple regression, principal component regression and main screening regression showed that the 13CNMR chemical shift and (CSS) And the path length index have a good linear correlation, the regression equation and its statistical parameters are: CSS = bν + cp3 = Σmj = 0bjνj + b11p3 = b0 ν + b1ν1 + b2 ν2 + b3ν3 + b4ν4 + b5 ν5 + b6 ν6 + b7ν7 + b8ν8 + b9ν9 + b10 ν10 + b11p3 = -1.3 .576 + 2 2 .1 79ν1 + 2 8.4 0 7ν2 + 2 5.950ν3 + 2 6.690ν4 + 1 4.4 98ν5 + 5.72 6ν6 -5.3 79ν7-3 .2 1 4ν8-1 5.0 2 1ν9-2 5.71 0ν10 + 1 2 .2 78p3 n = 63, R = 0.997, EV = 99.68%, RMS = 3.73 48, SD = 4.118, F = 773 .1 1 6, CV = R2 CV = 0.980, EV = 98.83%, RMS = 7.1 2 61, SDCV = 7.63 4, FCV = 2 2 1 .72 0, UCV = 1 42 1 2 1 .891, QCV = 2 971 .896. The result is good.