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3 3/4/5-O-FQA的化学位移实验值和理论计算值（括号内）
Table 3 Experimental and calculated (in parentheses) 1H NMR chemical shifts for 3/4/5-O-FQA
3-O-FQA 4-O-FQA 5-O-FQA
D2O DMSO-d6 D2O DMSO-d6 D2O DMSO-d6
δH-3 5.25
(5.28)		 5.34
(5.42)		 4.21
(4.21)		 3.71
(4.21)		 4.14
(4.23)		 3.99
(4.23)
δH-4 3.61
(3.68 )		 3.67
(3.68)		 4.77
(4.90)		 4.79
(4.90)		 3.75
(3.67)		 3.48
(3.67)
δH-5 4.02
(3.79)		 3.62
(3.78)		 4.16
(3.90)		 4.17
(3.90)		 5.18
(5.39)		 5.19
(5.40)
RMSD 0.13 0.10 0.17 0.33 0.13 0.21