| SpectraBase Compound ID | EmdXilNi0d |
|---|---|
| InChI | InChI=1S/C21H24O2/c1-3-12-23-15-5-7-16-14(13-15)4-6-18-17(16)10-11-21(2)19(18)8-9-20(21)22/h1,5,7,13,17-19H,4,6,8-12H2,2H3/t17-,18-,19+,21+/m1/s1 |
| InChIKey | YXIFHNDBZBDLLV-BNDYYXHWSA-N |
| Mol Weight | 308.42 g/mol |
| Molecular Formula | C21H24O2 |
| Exact Mass | 308.17763 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DEa7qmocBWn |
|---|---|
| Name | 3-o-Propargylestrone |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 308.177630011 u |
| Formula | C21H24O2 |
| InChI | InChI=1S/C21H24O2/c1-3-12-23-15-5-7-16-14(13-15)4-6-18-17(16)10-11-21(2)19(18)8-9-20(21)22/h1,5,7,13,17-19H,4,6,8-12H2,2H3/t17-,18-,19+,21+/m1/s1 |
| InChIKey | YXIFHNDBZBDLLV-BNDYYXHWSA-N |
| Molecular Weight | 308.421 g/mol |
| SMILES | C=1C=2[C@@]3([C@](CCC2C=C(C1)OCC#C)([H])[C@]1([C@](CC3)(C(CC1)=O)C)[H])[H] |