摘要
提出以原子电性距离矢量 (VAED)描述 1 9种黄酮醇和 2 1种黄酮中不同等价碳原子的化学微环境 ,结合碳原子类型 ,建立核磁共振碳谱 (1 3CNMR)化学位移 (CS)的四参数线性模型 ,对于 1 9种黄酮醇 2 85个碳原子其回归方程 :Y(1 ) =72 .0 97+2 0 .80 3X(1 ) +1 4 .395X(2 ) +1 2 .0 30X(3) ;对于 2 1种黄酮 31 5个碳原子其回归方程 :Y(1 ) =85 .530 +1 9.1 74X(1 ) +1 5 .565X(2 ) +5 .495X(3) ;黄酮醇和黄酮一起建模的回归方程为 :Y(1 ) =77.679+2 0 .373X(1 ) +1 5 .481X(2 ) +9.0 0 4X(3) .用于黄酮醇和黄酮分子等价碳原子化学位移的估计 .样本数目 ,相关系数 ,标准偏差 ,F统计值 ,回归平方和和残差平方和分别为 :N =2 85 ,R =0 .796 ,SD =1 4 .734 ,F =1 62 .31 5 ,U =1 0 5 70 5 .359,Q =60 999.1 56 ;N =31 5 ,R =0 .884,SD =1 2 .381 ,F =369.1 1 4 ,U =1 69745 .1 4 1 ,Q =47673 .375和N =60 0 ,R =0 .831 ,SD =1 4 .1 2 2 ,F =443 .449,U =2 65 31 0 .563 ,Q =1 1 8859.90 6 .经交互校验 ,模型稳定性较好 .并综合几种处理方法 ,找到一种较好的建模方法 ,作为初次有益的探讨 。
In the present paper, various chemical shifts of 13 C NMR for different chemically equivalent carbon atoms in nineteen natural flavonols and twenty one natural flavones were estimated and /or predicted using the atomic electronegative distance vector(VAED) with 4 element parameter: The sample numbers N , correlation coefficients R , standard deviation SD , F statistic value F , regression quadratic sum and residual quadratic sum.are N=285, R=0.796, SD=14.734, F=162.315, U=105705.359, Q=60999.156; N=315, R=0.884, SD=12.381, F=369.114, U=169745.141, Q=47673.375; N=600, R=0.831, SD=14.122, F=443.449, U=265310.563 and Q=1 18859.906, for flavonols, flavones, and flavonoids, respectively. Finally, cross validation with the leave one out (LOO) procedure was made by the QSSR equations for all carbon atoms, with the good results obtained. A relative reliable correlation model has been developed by the atomic electronegative distance vector, as adjoin structural descriptors. The modelling results were fairly good.
出处
《波谱学杂志》
CAS
CSCD
北大核心
2002年第3期293-300,共8页
Chinese Journal of Magnetic Resonance
基金
重庆市应用基础项目
国家春晖计划教育部启动基金
霍英东基金及国家新药基金资助项目
