| SpectraBase Compound ID | 1iNggvKS7LO |
|---|---|
| InChI | InChI=1S/C40H56O7/c1-24(2)26-14-19-39(35(45)46-7)20-21-40(23-47-33(44)13-9-25-8-11-28(41)29(42)22-25)27(34(26)39)10-12-31-37(5)17-16-32(43)36(3,4)30(37)15-18-38(31,40)6/h8-9,11,13,22,26-27,30-32,34,41-43H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,37-,38+,39-,40-/m0/s1 |
| InChIKey | SDHJQTVVRKHROZ-JSFQDESESA-N |
| Mol Weight | 648.9 g/mol |
| Molecular Formula | C40H56O7 |
| Exact Mass | 648.402604 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 57w3fODZ3oq |
|---|---|
| Name | METHYL_27-O-TRANS-CAFFEOYL-CYLICODISCATE |
| Compound Number | 1 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C40H56O7 |
| InChI | InChI=1S/C40H56O7/c1-24(2)26-14-19-39(35(45)46-7)20-21-40(23-47-33(44)13-9-25-8-11-28(41)29(42)22-25)27(34(26)39)10-12-31-37(5)17-16-32(43)36(3,4)30(37)15-18-38(31,40)6/h8-9,11,13,22,26-27,30-32,34,41-43H,1,10,12,14-21,23H2,2-7H3/b13-9+/t26-,27+,30-,31+,32-,34+,37-,38+,39-,40-/m0/s1 |
| InChIKey | SDHJQTVVRKHROZ-JSFQDESESA-N |
| Literature Reference Author | X.RUDIYANSYAH,M.J.GARSON |
| Literature Reference Citation | J.NAT.PROD.,69,1218(2006) |
| Literature Reference DOI | 10.1021/np050553t |
| Molecular Weight | 648.880 g/mol |
| Solvent | CD3OD |
| Source File Reference | UWMZ15602 |