| SpectraBase Compound ID | Cl3EVZuvhrn |
|---|---|
| InChI | InChI=1S/C26H38O9/c1-14-7-9-26(3)16(23(32)35-24-22(31)21(30)20(29)17(12-27)34-24)5-4-6-18(26)25(14,2)10-8-15-11-19(28)33-13-15/h5,11,14,17-18,20-22,24,27,29-31H,4,6-10,12-13H2,1-3H3/t14-,17-,18-,20-,21+,22-,24-,25+,26-/m1/s1 |
| InChIKey | PWVZAHFTBUBKNG-DLEQXZMBSA-N |
| Mol Weight | 494.6 g/mol |
| Molecular Formula | C26H38O9 |
| Exact Mass | 494.251583 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ANOzLNRYzep |
|---|---|
| Name | Marrubiaside |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 494.251582795 u |
| Formula | C26H38O9 |
| InChI | InChI=1S/C26H38O9/c1-14-7-9-26(3)16(23(32)35-24-22(31)21(30)20(29)17(12-27)34-24)5-4-6-18(26)25(14,2)10-8-15-11-19(28)33-13-15/h5,11,14,17-18,20-22,24,27,29-31H,4,6-10,12-13H2,1-3H3/t14-,17-,18-,20-,21+,22-,24-,25+,26-/m1/s1 |
| InChIKey | PWVZAHFTBUBKNG-DLEQXZMBSA-N |
| Molecular Weight | 494.581 g/mol |
| SMILES | C1C=C(C(=O)O[C@]2(O[C@](CO)([C@@](O)([C@](O)([C@]2(O)[H])[H])[H])[H])[H])[C@]2(CC[C@]([C@](CCC3=CC(=O)OC3)([C@]2(C1)[H])C)(C)[H])C |