| SpectraBase Compound ID | HdJrdT8syFN |
|---|---|
| InChI | InChI=1S/C43H36O16/c44-29-11-1-25(2-12-29)7-17-37(50)56-35-23-43(42(54)55,59-40(53)20-8-26-3-13-30(45)14-4-26)24-36(57-38(51)18-9-27-5-15-31(46)33(48)21-27)41(35)58-39(52)19-10-28-6-16-32(47)34(49)22-28/h1-22,35-36,41,44-49H,23-24H2,(H,54,55)/b17-7+,18-9+,19-10+,20-8+/t35-,36-,41-,43+/m0/s1 |
| InChIKey | NJWGGBNAFGSYNN-QBGPSALYSA-N |
| Mol Weight | 808.7 g/mol |
| Molecular Formula | C43H36O16 |
| Exact Mass | 808.200335 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FSbt7sLWSC3 |
|---|---|
| Name | 4,5-DI-O-CAFFEOYL-1,3-DI-O-COUMAROYL-QUINIC_ACID |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C43H36O16 |
| InChI | InChI=1S/C43H36O16/c44-29-11-1-25(2-12-29)7-17-37(50)56-35-23-43(42(54)55,59-40(53)20-8-26-3-13-30(45)14-4-26)24-36(57-38(51)18-9-27-5-15-31(46)33(48)21-27)41(35)58-39(52)19-10-28-6-16-32(47)34(49)22-28/h1-22,35-36,41,44-49H,23-24H2,(H,54,55)/b17-7+,18-9+,19-10+,20-8+/t35-,36-,41-,43+/m0/s1 |
| InChIKey | NJWGGBNAFGSYNN-QBGPSALYSA-N |
| Literature Reference Author | F.TERAMACHI,T.KOYANO,T.KOWITHAYAKORN,M.HAYASHI,K.KOMIYAMA,M. ISHIBASHI |
| Literature Reference Citation | J.NAT.PROD.,68,794(2005) |
| Literature Reference DOI | 10.1021/np0500631 |
| Molecular Weight | 808.749 g/mol |
| Solvent | CD3OD |