| SpectraBase Compound ID | HoMQGZgrJAG |
|---|---|
| InChI | InChI=1S/C20H24O2.CH4/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19;/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3;1H4/t14-,15-,16?,19+,20-;/m0./s1 |
| InChIKey | LRGUDGSNJQHOFX-NSRKLEFFSA-N |
| Mol Weight | 312.45 g/mol |
| Molecular Formula | C21H28O2 |
| Exact Mass | 312.20893 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4Ui87GhMgQB |
|---|---|
| Name | Exemestane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.208930140 u |
| Formula | C21H28O2 |
| InChI | InChI=1S/C20H24O2.CH4/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19;/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3;1H4/t14-,15-,16?,19+,20-;/m0./s1 |
| InChIKey | LRGUDGSNJQHOFX-NSRKLEFFSA-N |
| Molecular Weight | 312.453 g/mol |
| SMILES | C.C=1[C@@]2(C3CC[C@@]4(C(CC[C@]4([C@@]3(CC(C2=CC(C1)=O)=C)[H])[H])=O)C)C |