| SpectraBase Compound ID | GsL8yf1w4nX |
|---|---|
| InChI | InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)32(49)27(60-39)15-55-30(47)13-28(44)45)12-20-22(42)10-19(11-24(20)57-37)56-38-35(52)33(50)31(48)26(59-38)14-54-29(46)8-2-16-1-7-21(41)23(43)9-16/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27+,31-,32+,33+,34-,35-,36+,38-,39+/m1/s1 |
| InChIKey | ZBRYJKOIAMXBDN-FZOVWFLZSA-O |
| Mol Weight | 843.7 g/mol |
| Molecular Formula | C39H39O21 |
| Exact Mass | 843.198383 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J05VFAMtMyg |
|---|---|
| Name | PELARGONIDIN-3-O-(6-O-(MALONYL)-BETA-D-GLUCOPYRANOSIDE)-7-O-(6-O-(TRANS-CAFFEYL)-BETA-D-GLUCOPYRANOSIDE) |
| Compound Number | 2 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C39H39O21 |
| InChI | InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)32(49)27(60-39)15-55-30(47)13-28(44)45)12-20-22(42)10-19(11-24(20)57-37)56-38-35(52)33(50)31(48)26(59-38)14-54-29(46)8-2-16-1-7-21(41)23(43)9-16/h1-12,26-27,31-36,38-39,48-53H,13-15H2,(H4-,40,41,42,43,44,45,46)/p+1/t26-,27+,31-,32+,33+,34-,35-,36+,38-,39+/m1/s1 |
| InChIKey | ZBRYJKOIAMXBDN-FZOVWFLZSA-O |
| Literature Reference Author | K.TOKI,N.SAITO,H.KUWANO,A.SHIGIHARA,T.HONDA |
| Literature Reference Citation | PHYTOCHEM.,38,1509(1995) |
| Literature Reference DOI | 10.1016/0031-9422(94)00838-K |
| Molecular Weight | 843.726 g/mol |
| Solvent | DMSO-D6:CF3CO2D=9:1 |
| Source File Reference | UWMS4078 |