| SpectraBase Compound ID | 1iF5ezAuVh |
|---|---|
| InChI | InChI=1S/C28H40O11/c1-13-21(34)11-24(37-16(4)31)19(12-29)9-22(35)20-10-23(36-15(3)30)14(2)25(28(20,7)8)27(39-18(6)33)26(13)38-17(5)32/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-13+/t20-,21-,22-,23-,24-,27+/m0/s1 |
| InChIKey | NWGSLLPHAJKKFO-GRSOAFRSSA-N |
| Mol Weight | 552.6 g/mol |
| Molecular Formula | C28H40O11 |
| Exact Mass | 552.257062 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7SXZoRLO49U |
|---|---|
| Name | Taxuapine U |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 552.257062097 u |
| Formula | C28H40O11 |
| InChI | InChI=1S/C28H40O11/c1-13-21(34)11-24(37-16(4)31)19(12-29)9-22(35)20-10-23(36-15(3)30)14(2)25(28(20,7)8)27(39-18(6)33)26(13)38-17(5)32/h9,20-24,27,29,34-35H,10-12H2,1-8H3/b19-9+,26-13+/t20-,21-,22-,23-,24-,27+/m0/s1 |
| InChIKey | NWGSLLPHAJKKFO-GRSOAFRSSA-N |
| Molecular Weight | 552.617 g/mol |
| SMILES | C=12C([C@@]([C@](\C=C/(CO)[C@](C[C@@](\C(=C/([C@@]2(OC(=O)C)[H])OC(=O)C)C)(O)[H])(OC(=O)C)[H])(O)[H])([H])C[C@@](C1C)(OC(=O)C)[H])(C)C |