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16,17-Seco-3-methoxyestra-1,3,5(10)-trien-17-al -[p-(trifluoromethyl)phenyl]-hydrazone

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16,17-Seco-3-methoxyestra-1,3,5(10)-trien-17-al -[p-(trifluoromethyl)phenyl]-hydrazone
SpectraBase Compound ID DSkAsdFiqEC
InChI InChI=1S/C27H33F3N2O/c1-4-5-25-24-12-6-18-16-21(33-3)11-13-22(18)23(24)14-15-26(25,2)17-31-32-20-9-7-19(8-10-20)27(28,29)30/h7-11,13,16-17,23-25,32H,4-6,12,14-15H2,1-3H3/b31-17+/t23-,24-,25+,26-/m1/s1
InChIKey PUWQSFUYEILLCS-VLLDCYAMSA-N
Mol Weight 458.6 g/mol
Molecular Formula C27H33F3N2O
Exact Mass 458.254498 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KgbqaKf97Gf
Name 16,17-Seco-3-methoxyestra-1,3,5(10)-trien-17-al -[p-(trifluoromethyl)phenyl]-hydrazone
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 458.254498179 u
Formula C27H33F3N2O
InChI InChI=1S/C27H33F3N2O/c1-4-5-25-24-12-6-18-16-21(33-3)11-13-22(18)23(24)14-15-26(25,2)17-31-32-20-9-7-19(8-10-20)27(28,29)30/h7-11,13,16-17,23-25,32H,4-6,12,14-15H2,1-3H3/b31-17+/t23-,24-,25+,26-/m1/s1
InChIKey PUWQSFUYEILLCS-VLLDCYAMSA-N
Molecular Weight 458.569 g/mol
SMILES [C@]12([C@]([C@@]([C@](\C=N\NC3=CC=C(C(F)(F)F)C=C3)(C)CC1)(CCC)[H])(CCC1=C2C=CC(OC)=C1)[H])[H]