| SpectraBase Compound ID | 9m9gmaYxTMU |
|---|---|
| InChI | InChI=1S/C22H31NO4/c1-14(13-24)21(26-5)12-23-9-8-22(4)15(2)20(23)10-17-6-7-18(11-19(17)22)27-16(3)25/h6-7,11,15,20-21,24H,1,8-10,12-13H2,2-5H3/t15?,20-,21?,22-/m1/s1 |
| InChIKey | SNYWDCNHJPEJJU-MVZVZCTNSA-N |
| Mol Weight | 373.49 g/mol |
| Molecular Formula | C22H31NO4 |
| Exact Mass | 373.225308 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | E5wreIWLepn |
|---|---|
| Name | Pentazocine-m (2oh) ac |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 373.225308478 u |
| Formula | C22H31NO4 |
| InChI | InChI=1S/C22H31NO4/c1-14(13-24)21(26-5)12-23-9-8-22(4)15(2)20(23)10-17-6-7-18(11-19(17)22)27-16(3)25/h6-7,11,15,20-21,24H,1,8-10,12-13H2,2-5H3/t15?,20-,21?,22-/m1/s1 |
| InChIKey | SNYWDCNHJPEJJU-MVZVZCTNSA-N |
| Molecular Weight | 373.493 g/mol |
| SMILES | [C@]12(C([C@](C=3C(C2)=CC=C(C3)OC(=O)C)(CCN1CC(C(CO)=C)OC)C)C)[H] |