| SpectraBase Compound ID | 6IHaHwKKhnZ |
|---|---|
| InChI | InChI=1S/C27H35NO2/c1-4-8-26-25-13-11-21-17-22(29-3)12-14-23(21)24(25)15-16-27(26,2)19-28-30-18-20-9-6-5-7-10-20/h5-7,9-10,12,14,17,19,24-26H,4,8,11,13,15-16,18H2,1-3H3/b28-19+/t24-,25-,26?,27-/m1/s1 |
| InChIKey | UNPQAVYDPYMFFH-NXYCSQSNSA-N |
| Mol Weight | 405.6 g/mol |
| Molecular Formula | C27H35NO2 |
| Exact Mass | 405.266779 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HHBlCQ3jMke |
|---|---|
| Name | 16,17-Seco-3-methoxyestra-1,3,5(10)-trien-17-al-oxime-benzyl ether |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 405.266779369 u |
| Formula | C27H35NO2 |
| InChI | InChI=1S/C27H35NO2/c1-4-8-26-25-13-11-21-17-22(29-3)12-14-23(21)24(25)15-16-27(26,2)19-28-30-18-20-9-6-5-7-10-20/h5-7,9-10,12,14,17,19,24-26H,4,8,11,13,15-16,18H2,1-3H3/b28-19+/t24-,25-,26?,27-/m1/s1 |
| InChIKey | UNPQAVYDPYMFFH-NXYCSQSNSA-N |
| Molecular Weight | 405.582 g/mol |
| SMILES | [C@]12([C@](C([C@](\C=N\OCC3=CC=CC=C3)(C)CC1)CCC)(CCC1=C2C=CC(OC)=C1)[H])[H] |