核磁共振实验结合量子化学计算研究3/4/5-O-阿魏酰奎宁酸三维结构

张佳钰, 聂文博, 涂朝, 郑利敏, 王艳, 杨春升

Three-Dimensional Structures of 3/4/5-O-feruloylquinic Acids by NMR Spectroscopy and Quantum Chemistry Calculation

ZHANG Jiayu, NIE Wenbo, TU Zhao, ZHENG Limin, WANG Yan, YANG Chunsheng

表2 基于B3LYP/6-31+g(d,p)方法优化后的结构，分别在B972/pcSseg-1、B3LYP/6-311++g(d,p)、revTPSS/pcSseg-1水平上用GIAO方法计算3-O-FQA分子在水溶液中的1H NMR化学位移值

Table 2 1H NMR chemical shifts in water solution calculated by GIAO method at the B972/pcSseg-1, B3LYP/6-311++g(d,p), revTPSS/pcSseg-1 level, respectively, for 3-O-FQA optimized at B3LYP/6-31+g(d,p) level

Method 1H NMR RMSD δH-2 δH-2’ δH-3 δH-4 δH-5 δH-6 δH-6’ δH’-2 δH’-5 δH’-6 δH’-7 δH’-8 B972/ pcSseg-1 2.41 2.19 5.28 3.68 3.79 2.17 2.17 8.08 7.24 7.52 7.88 6.61 0.34 B3LYP/ 6-311++g(d,p) 2.33 2.26 5.30 3.90 3.91 2.37 2.30 8.14 7.16 7.52 8.17 6.79 0.39 revTPSS/ pcSseg-1 2.46 2.26 5.32 3.81 3.85 2.29 2.25 7.82 7.02 7.29 7.60 6.39 0.24 EXPa 2.13 2.11 5.31 3.67 4.08 2.20 1.95 7.23 6.82 7.12 7.61 6.41