| SpectraBase Compound ID | IQxreN3qNHD |
|---|---|
| InChI | InChI=1S/C43H36O18/c44-23-7-1-19(13-27(23)48)3-11-33(52)58-31-17-43(42(56)57)18-32(39(31)60-34(53)12-4-20-2-8-24(45)28(49)14-20)59-40(54)37-35(21-5-9-25(46)29(50)15-21)36(38(37)41(55)61-43)22-6-10-26(47)30(51)16-22/h1-16,31-32,35-39,44-51H,17-18H2,(H,56,57)/b11-3+,12-4+/t31-,32+,35?,36?,37?,38?,39-,43+/m0/s1 |
| InChIKey | AYNWTILKWXURJB-CHODKNIZSA-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 | DGhdECX6mKS |
|---|---|
| Name | 1,3-DI-O-(3,4-BIS-(3,4-DIHYDROXYPHENYL)-CYClOBUTANE-1,2-DICARBONYL)-4,5-DI-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/c44-23-7-1-19(13-27(23)48)3-11-33(52)58-31-17-43(42(56)57)18-32(39(31)60-34(53)12-4-20-2-8-24(45)28(49)14-20)59-40(54)37-35(21-5-9-25(46)29(50)15-21)36(38(37)41(55)61-43)22-6-10-26(47)30(51)16-22/h1-16,31-32,35-39,44-51H,17-18H2,(H,56,57)/b11-3+,12-4+/t31-,32+,35?,36?,37?,38?,39-,43+/m0/s1 |
| InChIKey | AYNWTILKWXURJB-CHODKNIZSA-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 | UIAP571 |