| SpectraBase Compound ID | JEkqc8qbGP0 |
|---|---|
| InChI | InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43+/m0/s1 |
| InChIKey | VTHDRBWIVRFQKI-WRCSWFGNSA-N |
| Mol Weight | 840.7 g/mol |
| Molecular Formula | C43H36O18 |
| Exact Mass | 840.190164 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BVChXgKSCwp |
|---|---|
| Name | 1,3,4,5-TETRA-O-CAFFEOYLQUINIC-ACID |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C43H36O18 |
| InChI | InChI=1S/C43H36O18/c44-27-9-1-23(17-31(27)48)5-13-37(52)58-35-21-43(42(56)57,61-40(55)16-8-26-4-12-30(47)34(51)20-26)22-36(59-38(53)14-6-24-2-10-28(45)32(49)18-24)41(35)60-39(54)15-7-25-3-11-29(46)33(50)19-25/h1-20,35-36,41,44-51H,21-22H2,(H,56,57)/b13-5+,14-6+,15-7+,16-8+/t35-,36-,41-,43+/m0/s1 |
| InChIKey | VTHDRBWIVRFQKI-WRCSWFGNSA-N |
| Literature Reference Author | E.SCHOLZ,M.HEINRICH,D.HUNKLER |
| Literature Reference Citation | PLANTA.MED.,60,360(1994) |
| Literature Reference DOI | 10.1055/s-2006-959501 |
| Molecular Weight | 840.748 g/mol |
| Solvent | CD3OD |
| Source File Reference | UIAP570 |