| SpectraBase Compound ID | EN3IQJRL3qG |
|---|---|
| InChI | InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/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 | HCZDGTUAMVKZNE-KMKFZPLVSA-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 | 4u2Ur5TXnQ6 |
|---|---|
| Name | CYANIDIN-3-O-(6-O-TRANS-PARA-COUMAROYL-BETA-D-GLUCOPYRANOSIDE)-5-O-(6-O-MALONYL-BETA-D-GLUCOPYRANOSIDE) |
| Compound Number | 6 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C39H39O21 |
| InChI | InChI=1S/C39H38O21/c40-18-5-1-16(2-6-18)3-8-29(46)54-14-26-31(48)34(51)36(53)39(60-26)58-25-12-20-23(56-37(25)17-4-7-21(42)22(43)9-17)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/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 | HCZDGTUAMVKZNE-KMKFZPLVSA-O |
| Literature Reference Author | K.HOSOKAWA,Y.FUKUNAGA,E.FUKUSHI,J.KAWABATA |
| Literature Reference Citation | PHYTOCHEM.,38,1293(1995) |
| Literature Reference DOI | 10.1016/0031-9422(94)00778-R |
| Molecular Weight | 843.726 g/mol |
| Solvent | CD3OD:CF3CO2D=9:1 |
| Source File Reference | UWMS3987 |