| SpectraBase Compound ID | NJaD1L4wNU |
|---|---|
| InChI | InChI=1S/C41H44O18/c1-53-28-13-20(5-6-26(28)46)38-39(21-11-23(45)15-25(12-21)55-41-37(52)35(50)33(48)31(17-43)59-41)56-27-7-4-18(10-29(27)57-38)2-3-19-8-22(44)14-24(9-19)54-40-36(51)34(49)32(47)30(16-42)58-40/h2-15,30-52H,16-17H2,1H3/b3-2+/t30-,31-,32-,33-,34+,35+,36-,37-,38+,39+,40-,41-/m1/s1 |
| InChIKey | PMHWRMWOQIKGCI-PJDLRADASA-N |
| Mol Weight | 824.8 g/mol |
| Molecular Formula | C41H44O18 |
| Exact Mass | 824.252765 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1yCrov73iXK |
|---|---|
| Name | PICEASIDE-E;ISOMER-(7''-R*,8''-R*) |
| Compound Number | 3A |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C41H44O18 |
| InChI | InChI=1S/C41H44O18/c1-53-28-13-20(5-6-26(28)46)38-39(21-11-23(45)15-25(12-21)55-41-37(52)35(50)33(48)31(17-43)59-41)56-27-7-4-18(10-29(27)57-38)2-3-19-8-22(44)14-24(9-19)54-40-36(51)34(49)32(47)30(16-42)58-40/h2-15,30-52H,16-17H2,1H3/b3-2+/t30-,31-,32-,33-,34+,35+,36-,37-,38+,39+,40-,41-/m1/s1 |
| InChIKey | PMHWRMWOQIKGCI-PJDLRADASA-N |
| Literature Reference Author | S.H.LI,X.M.NIU,S.ZAHN,J.GERSHENZON,J.WESTON,B.SCHNEIDER |
| Literature Reference Citation | PHYTOCHEM.,69,772(2008) |
| Literature Reference DOI | 10.1016/j.phytochem.2007.08.033 |
| Molecular Weight | 824.790 g/mol |
| Sample ID | 42727 |
| Solvent | CD3OD |