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1 考虑H₂O和DMSO溶剂化效应时3/4/5-O-FQA的10个最低分子振动频率

Table 1 Lowest ten vibrational frequencies of 3/4/5-O-FQA considering effects from H₂O and DMSO solutions

3-O-FQA		4-O-FQA		5-O-FQA
H₂O	DMSO	H₂O	DMSO	H₂O	DMSO
	12.47	1.93	15.38	15.19	12.58	12.85
	19.67	14.71	22.19	22.14	15.50	16.12
	31.81	29.02	25.61	25.43	29.57	30.10
	38.61	32.85	34.29	34.24	40.51	40.80
	53.25	50.29	54.94	55.32	44.85	45.36
	62.17	61.66	58.46	58.30	57.94	58.49
	72.09	71.09	64.52	64.65	69.16	69.59
	87.96	86.18	81.22	81.66	84.51	84.74
	89.33	89.63	118.58	118.16	102.86	102.94
	123.20	123.03	127.79	127.73	114.08	114.54