Three-Dimensional Structures of 3/4/5-O-feruloylquinic Acids by NMR Spectroscopy and Quantum Chemistry Calculation
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-d6 solution are i...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | zho |
| Published: |
Science Press
2025-03-01
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| Series: | Chinese Journal of Magnetic Resonance |
| Subjects: | |
| Online Access: | http://121.43.60.238/bpxzz/article/2025/1000-4556/1000-4556-42-1-47.shtml |
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| Summary: | 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-d6 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 angle τ (H3C3O1C9) on the esterification site H-3 for 3-O-FQA in D2O and DMSO-d6 solutions, which can explain the difference on 1H 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. |
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| ISSN: | 1000-4556 |