| SpectraBase Compound ID | CQjYbNcDGtd |
|---|---|
| InChI | InChI=1S/C41H44O19/c1-53-28-17-23(5-12-26(28)44)8-15-32(46)55-20-31-36(50)39(58-34(48)16-9-24-6-13-27(45)29(18-24)54-2)41(59-31,60-40-38(52)37(51)35(49)30(19-42)57-40)21-56-33(47)14-7-22-3-10-25(43)11-4-22/h3-18,30-31,35-40,42-45,49-52H,19-21H2,1-2H3/b14-7+,15-8+,16-9+/t30-,31-,35-,36-,37+,38-,39+,40-,41+/m0/s1 |
| InChIKey | XPMSXAVTDBNKAT-LXENMWLNSA-N |
| Mol Weight | 840.8 g/mol |
| Molecular Formula | C41H44O19 |
| Exact Mass | 840.247679 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5Llj5CbUCOq |
|---|---|
| Name | SMILASIDE_C;1-PARA-COUMAROYL-3,6-DIFERULOYL-SUCROSE |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C41H44O19 |
| InChI | InChI=1S/C41H44O19/c1-53-28-17-23(5-12-26(28)44)8-15-32(46)55-20-31-36(50)39(58-34(48)16-9-24-6-13-27(45)29(18-24)54-2)41(59-31,60-40-38(52)37(51)35(49)30(19-42)57-40)21-56-33(47)14-7-22-3-10-25(43)11-4-22/h3-18,30-31,35-40,42-45,49-52H,19-21H2,1-2H3/b14-7+,15-8+,16-9+/t30-,31-,35-,36-,37+,38-,39+,40-,41+/m0/s1 |
| InChIKey | XPMSXAVTDBNKAT-LXENMWLNSA-N |
| Literature Reference Author | Y.H.KUO,Y.W.HSU,C.C.LIAW,J.K.LEE,H.C.HUANG,L.M.Y.KUO |
| Literature Reference Citation | J.NAT.PROD.,68,1475(2005) |
| Literature Reference DOI | 10.1021/np050109q |
| Molecular Weight | 840.789 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWMZ13193 |