脂肪族醚类化合物核磁共振碳谱模拟

利用原子电性作用矢量(atomic electronegativity interaction vector, AEIV)对脂肪族醚类化合物中碳原子局部化学微环境进行表征, 并结合γ-效应参数与其核磁共振碳谱(¹³C NMR)建立定量构谱相关(QSSR)模型，建模计算值和留一法(leave-one-out, LOO)交互校验(cross-validation, CV)预测值的复相关系数(R)分别为0.995 7和0.994 2. 进一步使用外部样本对所得模型稳定性能进行检验，其外部校验相关系数(Q_ext)为0.996 3，结果表明： AEIV、γ-效应参数与¹³C NMR谱化学位移显著相关.

Calculation of 13C NMR Chemical Shifts in Aliphatic Ether

Using atomic electronegativity interaction vector (AEIV) as a parameter to describe the local chemical microenvironment of carbon atoms and the γ parameter, we built a model to calculate ¹³C NMR chemical shifts in aliphatic ethers. The results obtained from 139 ¹³C NMR chemical shifts in 17 aliphatic ethers showed that the correlation coefficients R of model’s estimated value and leave-one-out (LOO) cross-validation (CV) predicted value are 0.995 7 and 0.994 2, respectively. Furthermore, the model was validated using the ¹³C NMR chemical shifts of ¹³C atoms in 5 other aliphatic ethers as testing samples, and the correlation coefficients (Q_ext) obtained was found to be 0.996 3. The results of this study showed that the parameter AEIV correlates well to the ¹³C NMR chemical shifts of aliphatic ether.