![SCROCAFFESIDE-C;1,6-DI-O-[4-O-(BETA-D-GLUCOPYRANOSYL)-(E)-CAFFEOYL]-BETA-D-GLUCOPYRANOSIDE](/api/spectrum/8r7IGfW2Nt0/structure.png?h=300&w=458 "SCROCAFFESIDE-C;1,6-DI-O-[4-O-(BETA-D-GLUCOPYRANOSYL)-(E)-CAFFEOYL]-BETA-D-GLUCOPYRANOSIDE")
| SpectraBase Compound ID | La2dgRwJiHf |
|---|---|
| InChI | InChI=1S/C36H44O22/c37-11-20-25(43)28(46)31(49)34(55-20)53-18-5-1-14(9-16(18)39)3-7-23(41)52-13-22-27(45)30(48)33(51)36(57-22)58-24(42)8-4-15-2-6-19(17(40)10-15)54-35-32(50)29(47)26(44)21(12-38)56-35/h1-10,20-22,25-40,43-51H,11-13H2/b7-3+,8-4+/t20-,21-,22-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35-,36+/m0/s1 |
| InChIKey | JMEFHWNHKYGUGT-SDLHTUTMSA-N |
| Mol Weight | 828.7 g/mol |
| Molecular Formula | C36H44O22 |
| Exact Mass | 828.232423 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8r7IGfW2Nt0 |
|---|---|
| Name | SCROCAFFESIDE-C;1,6-DI-O-[4-O-(BETA-D-GLUCOPYRANOSYL)-(E)-CAFFEOYL]-BETA-D-GLUCOPYRANOSIDE |
| Compound Number | 3 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C36H44O22 |
| InChI | InChI=1S/C36H44O22/c37-11-20-25(43)28(46)31(49)34(55-20)53-18-5-1-14(9-16(18)39)3-7-23(41)52-13-22-27(45)30(48)33(51)36(57-22)58-24(42)8-4-15-2-6-19(17(40)10-15)54-35-32(50)29(47)26(44)21(12-38)56-35/h1-10,20-22,25-40,43-51H,11-13H2/b7-3+,8-4+/t20-,21-,22-,25-,26-,27-,28+,29+,30+,31-,32-,33-,34-,35-,36+/m0/s1 |
| InChIKey | JMEFHWNHKYGUGT-SDLHTUTMSA-N |
| Literature Reference Author | T.F.ZHU,K.Y.HUANG,X.M.DENG,Y.ZHANG,H.XIANG,H.Y.GAO,D.C.WANG |
| Literature Reference Citation | MOLECULES,13,729(2008) |
| Literature Reference DOI | 10.3390/molecules13040729 |
| Molecular Weight | 828.732 g/mol |
| Sample ID | 38522 |
| Solvent | DMSO-D6 |