| SpectraBase Compound ID | Ir0RkHe4qx5 |
|---|---|
| InChI | InChI=1S/C42H44O19/c1-23(43)55-20-31-36(50)38(52)39(53)41(58-31)61-42(22-57-34(48)16-8-24-3-11-27(44)12-4-24)40(59-35(49)18-9-25-5-13-28(45)14-6-25)37(51)32(60-42)21-56-33(47)17-10-26-7-15-29(46)30(19-26)54-2/h3-19,31-32,36-41,44-46,50-53H,20-22H2,1-2H3/b16-8+,17-10+,18-9+/t31-,32-,36-,37-,38+,39-,40+,41-,42+/m0/s1 |
| InChIKey | YSNOWCXOGYYBJB-NPACUDMMSA-N |
| Mol Weight | 852.8 g/mol |
| Molecular Formula | C42H44O19 |
| Exact Mass | 852.247679 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | J80IwxzGqTu |
|---|---|
| Name | SMILASIDE-I;(1,3-O-DI-PARA-COUMAROYL-6-O-FERULOYL)-BETA-D-FRUCTOFURANOSYL-(2->1)-(6-O-ACETYL)-ALPHA-D-GLUCOPYRANOSIDE |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C42H44O19 |
| InChI | InChI=1S/C42H44O19/c1-23(43)55-20-31-36(50)38(52)39(53)41(58-31)61-42(22-57-34(48)16-8-24-3-11-27(44)12-4-24)40(59-35(49)18-9-25-5-13-28(45)14-6-25)37(51)32(60-42)21-56-33(47)17-10-26-7-15-29(46)30(19-26)54-2/h3-19,31-32,36-41,44-46,50-53H,20-22H2,1-2H3/b16-8+,17-10+,18-9+/t31-,32-,36-,37-,38+,39-,40+,41-,42+/m0/s1 |
| InChIKey | YSNOWCXOGYYBJB-NPACUDMMSA-N |
| Literature Reference Author | L.ZHANG,C.C.LIAO,H.C.HUANG,Y.C.SHEN,L.M.YANG,Y.H.KUO |
| Literature Reference Citation | PHYTOCHEM.,69,1398(2008) |
| Literature Reference DOI | 10.1016/j.phytochem.2008.01.002 |
| Molecular Weight | 852.800 g/mol |
| Sample ID | 44053 |
| Solvent | CD3OD |