| SpectraBase Compound ID | 34n05qAhZzk |
|---|---|
| InChI | InChI=1S/C22H33NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h12,16-18H,7-11H2,1-6H3,(H,23,24)/t16-,17-,18-,22+/m0/s1 |
| InChIKey | NEMKJBVVPNFVCU-VDNWNZSNSA-N |
| Mol Weight | 391.5 g/mol |
| Molecular Formula | C22H33NO5 |
| Exact Mass | 391.235873 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9SEnewlfN97 |
|---|---|
| Name | Purpuride |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 391.235873162 u |
| Formula | C22H33NO5 |
| InChI | InChI=1S/C22H33NO5/c1-12(2)18(23-13(3)24)20(26)28-17-9-10-21(4,5)16-8-7-14-15(22(16,17)6)11-27-19(14)25/h12,16-18H,7-11H2,1-6H3,(H,23,24)/t16-,17-,18-,22+/m0/s1 |
| InChIKey | NEMKJBVVPNFVCU-VDNWNZSNSA-N |
| Molecular Weight | 391.508 g/mol |
| SMILES | C([C@@](NC(=O)C)(C(C)C)[H])(=O)O[C@]1(CCC([C@]2([C@]1(C=1COC(=O)C1CC2)C)[H])(C)C)[H] |