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3-Quinolinecarboxylic acid, 4-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-, 2-(ethylthio)ethyl ester

View entire compound with spectra: 2 NMR

3-Quinolinecarboxylic acid, 4-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-, 2-(ethylthio)ethyl ester
SpectraBase Compound ID 3SZQPsy5eVo
InChI InChI=1S/C23H28FNO3S/c1-5-29-11-10-28-22(27)19-14(2)25-17-12-23(3,4)13-18(26)21(17)20(19)15-6-8-16(24)9-7-15/h6-9,20,25H,5,10-13H2,1-4H3
InChIKey FFHCUKVODUYMKB-UHFFFAOYSA-N
Mol Weight 417.54 g/mol
Molecular Formula C23H28FNO3S
Exact Mass 417.177393 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6rWgk05Magd
Name 3-Quinolinecarboxylic acid, 4-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-, 2-(ethylthio)ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 417.177393100 u
Formula C23H28FNO3S
InChI InChI=1S/C23H28FNO3S/c1-5-29-11-10-28-22(27)19-14(2)25-17-12-23(3,4)13-18(26)21(17)20(19)15-6-8-16(24)9-7-15/h6-9,20,25H,5,10-13H2,1-4H3
InChIKey FFHCUKVODUYMKB-UHFFFAOYSA-N
Molecular Weight 417.539 g/mol
SMILES N1C2=C(C(C(=C1C)C(=O)OCCSCC)C=1C=CC(=CC1)F)C(CC(C2)(C)C)=O