| SpectraBase Compound ID | 2dubShVplQf |
|---|---|
| InChI | InChI=1S/C22H28O6/c1-21(12-23)9-8-17(24)22(2)15-11-27-20(26)14(15)10-16(18(21)22)28-19(25)13-6-4-3-5-7-13/h3-7,14-18,23-24H,8-12H2,1-2H3/t14-,15-,16+,17+,18-,21+,22-/m0/s1 |
| InChIKey | JFDJCTFKYXUXCK-CPFFRADYSA-N |
| Mol Weight | 388.46 g/mol |
| Molecular Formula | C22H28O6 |
| Exact Mass | 388.188589 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HSBoK73b0dW |
|---|---|
| Name | Desacetylpebrolide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 388.188588616 u |
| Formula | C22H28O6 |
| InChI | InChI=1S/C22H28O6/c1-21(12-23)9-8-17(24)22(2)15-11-27-20(26)14(15)10-16(18(21)22)28-19(25)13-6-4-3-5-7-13/h3-7,14-18,23-24H,8-12H2,1-2H3/t14-,15-,16+,17+,18-,21+,22-/m0/s1 |
| InChIKey | JFDJCTFKYXUXCK-CPFFRADYSA-N |
| Molecular Weight | 388.460 g/mol |
| SMILES | [C@]12([C@@]3([C@](C(=O)OC3)([H])C[C@]([C@]1([C@](CO)(C)CC[C@]2(O)[H])[H])(OC(=O)C1=CC=CC=C1)[H])[H])C |