| SpectraBase Compound ID | 3TjR8Ncrchn |
|---|---|
| InChI | InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 |
| InChIKey | LXITVYYZHYMDFB-AWJFVBHYSA-O |
| Mol Weight | 859.7 g/mol |
| Molecular Formula | C39H39O22 |
| Exact Mass | 859.193298 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3OtB5nbvMjO |
|---|---|
| Name | DELPHINIDIN-3-O-(6-O-TRANS-PARA-COUMAROYL-BETA-D-GLUCOPYRANOSIDE)-5-O-(6-O-MALONYL-BETA-D-GLUCOPYRANOSIDE) |
| Compound Number | 4 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C39H39O22 |
| InChI | InChI=1S/C39H38O22/c40-17-4-1-15(2-5-17)3-6-28(46)55-13-25-31(49)34(52)36(54)39(61-25)59-24-11-19-22(57-37(24)16-7-20(42)30(48)21(43)8-16)9-18(41)10-23(19)58-38-35(53)33(51)32(50)26(60-38)14-56-29(47)12-27(44)45/h1-11,25-26,31-36,38-39,49-54H,12-14H2,(H5-,40,41,42,43,44,45,46,48)/p+1/t25-,26-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 |
| InChIKey | LXITVYYZHYMDFB-AWJFVBHYSA-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 | 859.725 g/mol |
| Solvent | CD3OD:CF3CO2D=9:1 |
| Source File Reference | UWMS3985 |