![#2;LIGUROSIDE-B;[(2E),(5E)]-7-HYDROPEROXY-3,7-DIMETHYL-2,5-OCTADIENYL-O-(ALPHA-L-RHAMNOPYRANOSYL)-(1''->3')-(4'''-O-CIS-PARA-COUMAROYL)-BETA-D-GLUCOPYRANOSIDE](/api/spectrum/FckmAICPEws/structure.png?h=300&w=458 "#2;LIGUROSIDE-B;[(2E),(5E)]-7-HYDROPEROXY-3,7-DIMETHYL-2,5-OCTADIENYL-O-(ALPHA-L-RHAMNOPYRANOSYL)-(1''->3')-(4'''-O-CIS-PARA-COUMAROYL)-BETA-D-GLUCOPYRANOSIDE")
| SpectraBase Compound ID | Go0ZvLHLrVq |
|---|---|
| InChI | InChI=1S/C31H44O14/c1-17(6-5-14-31(3,4)45-39)13-15-40-29-26(38)28(44-30-25(37)24(36)23(35)18(2)41-30)27(21(16-32)42-29)43-22(34)12-9-19-7-10-20(33)11-8-19/h5,7-14,18,21,23-30,32-33,35-39H,6,15-16H2,1-4H3/b12-9-,14-5+,17-13+/t18-,21-,23-,24+,25+,26-,27-,28-,29-,30-/m0/s1 |
| InChIKey | XPEISHOPZGSCBB-FBUDKRRVSA-N |
| Mol Weight | 640.7 g/mol |
| Molecular Formula | C31H44O14 |
| Exact Mass | 640.273106 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FckmAICPEws |
|---|---|
| Name | #2;LIGUROSIDE-B;[(2E),(5E)]-7-HYDROPEROXY-3,7-DIMETHYL-2,5-OCTADIENYL-O-(ALPHA-L-RHAMNOPYRANOSYL)-(1''->3')-(4'''-O-CIS-PARA-COUMAROYL)-BETA-D-GLUCOPYRANOSIDE |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C31H44O14 |
| InChI | InChI=1S/C31H44O14/c1-17(6-5-14-31(3,4)45-39)13-15-40-29-26(38)28(44-30-25(37)24(36)23(35)18(2)41-30)27(21(16-32)42-29)43-22(34)12-9-19-7-10-20(33)11-8-19/h5,7-14,18,21,23-30,32-33,35-39H,6,15-16H2,1-4H3/b12-9-,14-5+,17-13+/t18-,21-,23-,24+,25+,26-,27-,28-,29-,30-/m0/s1 |
| InChIKey | XPEISHOPZGSCBB-FBUDKRRVSA-N |
| Literature Reference Author | H.ITO,A.OTSUKI,H.MORI,P.LI,M.KINOSHITA,Y.KAWAKAMI,H.TSUJI,D. Z.FANG,Y.TAKAHASHI |
| Literature Reference Citation | MOLECULES,18,4257(2013) |
| Literature Reference DOI | 10.3390/molecules18044257 |
| Molecular Weight | 640.682 g/mol |
| Solvent | ACETONE-D6:D2O |
| Source File Reference | UWBT9160 |