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  

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

作　　者：张佳钰 聂文博 涂朝 郑利敏 王艳 杨春升 ZHANG Jiayu;NIE Wenbo;TU Zhao;ZHENG Limin;WANG Yan;YANG Chunsheng(School of Chemical and Environmental Engineering,Hubei Minzu University,Enshi 445000,China;School of Physics and Photonics Engineering,Zhongyuan University of Technology,Zhengzhou 450000,China)

机构地区：[1]湖北民族大学化学与环境工程学院,湖北恩施445000 [2]中原工学院物理与光电工程学院,河南郑州450000

出　　处：《波谱学杂志》2025年第1期47-55,共9页Chinese Journal of Magnetic Resonance

基　　金：中原工学院科研团队发展项目(K2022TD002);黑龙江省博士后基金项目(LBH-Z19030);河南省科技攻关项目(232102311049)。

摘　　要：3/4/5-O-阿魏酰奎宁酸(3/4/5-O-feruloylquinic acid,3/4/5-O-FQA)具有抗氧化活性,对预防多种疾病和维持人体健康有益,然而其准确三维结构尚不清楚.本文采用核磁共振波谱技术,结合量子化学理论计算方法,研究了3/4/5-O-FQA分别在气相、D_(2)O溶液和DMSO-d_(6)溶液中的三维结构.结果表明,3-O-FQA在D_(2)O和DMSO-d_(6)两种溶液中的三维结构存在差异,主要表现在酯化位H-3位置处二面角τ(H3C3O1C9)的不同,相差4.147°.这些结构差异导致了3-O-FQA在两种溶液中的^(1)H核磁共振谱图中H-3质子裂分方式不同.该工作给出了3/4/5-O-FQA的精确结构信息,能够为进一步研究其性质和应用价值提供参考和帮助.3/4/5-O-feruloylquinic acids(3/4/5-O-FQA)have antioxidant activity,which is beneficial to disease prevention and human health maintenance,however,their exact 3D structures are still unknown.In the present work,the structures of 3/4/5-O-FQA in gas phase,D2O solution and DMSO-d_(6) solution are investigated respectively using 1H nuclear magnetic resonance(NMR)spectroscopy combined with quantum chemistry calculation.We observed a difference of 4.147°in dihedral anglet(H3C3O1C9)on the esterification site H-3 for 3-O-FQA in D_(2)O and DMSO-d_(6) solutions,which can explain the difference on ^(1)H NMR spectra for H-3 atom of 3-O-FQA in the two solutions.This work presents the 3D structures of 3/4/5-O-FQA,offering valuable insights for further studies on their properties and potential applications.

关 键 词：三维结构 核磁共振 量子化学计算 化学位移 3/4/5-O-阿魏酰奎宁酸 

分 类 号：O482.53[理学—固体物理]