| SpectraBase Compound ID | IcTAonFWiZB |
|---|---|
| InChI | InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)35(52-25)50-23-12-20(40)11-22-21(23)13-24(34(49-22)17-4-8-19(39)9-5-17)51-36-33(47)31(45)29(43)26(53-36)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 |
| InChIKey | HFGYRTHYZMEEPZ-AQAMAIGXSA-O |
| Mol Weight | 741.7 g/mol |
| Molecular Formula | C36H37O17 |
| Exact Mass | 741.203075 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5RIPD0FfF9L |
|---|---|
| Name | PELARGONIDIN_3-O-(6-O-CIS-PARA-COUMARYL-BETA-D-GLUCOSIDE)-5-O-BETA-D-GLUCOSIDE |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C36H37O17 |
| InChI | InChI=1S/C36H36O17/c37-14-25-28(42)30(44)32(46)35(52-25)50-23-12-20(40)11-22-21(23)13-24(34(49-22)17-4-8-19(39)9-5-17)51-36-33(47)31(45)29(43)26(53-36)15-48-27(41)10-3-16-1-6-18(38)7-2-16/h1-13,25-26,28-33,35-37,42-47H,14-15H2,(H2-,38,39,40,41)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 |
| InChIKey | HFGYRTHYZMEEPZ-AQAMAIGXSA-O |
| Literature Reference Author | K.HOSOKAWA,Y.FUKUNAGA,E.FUKUSHI,J.KAWABATA |
| Literature Reference Citation | PHYTOCHEM.,39,1437(1995) |
| Literature Reference DOI | 10.1016/0031-9422(95)00140-3 |
| Molecular Weight | 741.680 g/mol |
| Solvent | CD3OD:TFA-D=9:1 |
| Source File Reference | UWMZ7862 |