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Ethyl 2-({[2-(4-isobutylphenyl)-4-quinolinyl]carbonyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[B]thiophene-3-carboxylate

View entire compound with spectra: 2 NMR

Ethyl 2-({[2-(4-isobutylphenyl)-4-quinolinyl]carbonyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[B]thiophene-3-carboxylate
SpectraBase Compound ID KY1JNRdj00a
InChI InChI=1S/C37H44N2O3S/c1-4-42-37(41)34-29-16-11-9-7-5-6-8-10-12-18-33(29)43-36(34)39-35(40)30-24-32(38-31-17-14-13-15-28(30)31)27-21-19-26(20-22-27)23-25(2)3/h13-15,17,19-22,24-25H,4-12,16,18,23H2,1-3H3,(H,39,40)
InChIKey VERFIIUXTOQXMY-UHFFFAOYSA-N
Mol Weight 596.8 g/mol
Molecular Formula C37H44N2O3S
Exact Mass 596.307264 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4mlEngZlqAd
Name Ethyl 2-({[2-(4-isobutylphenyl)-4-quinolinyl]carbonyl}amino)-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[B]thiophene-3-carboxylate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 596.307264456 u
Formula C37H44N2O3S
InChI InChI=1S/C37H44N2O3S/c1-4-42-37(41)34-29-16-11-9-7-5-6-8-10-12-18-33(29)43-36(34)39-35(40)30-24-32(38-31-17-14-13-15-28(30)31)27-21-19-26(20-22-27)23-25(2)3/h13-15,17,19-22,24-25H,4-12,16,18,23H2,1-3H3,(H,39,40)
InChIKey VERFIIUXTOQXMY-UHFFFAOYSA-N
Molecular Weight 596.830 g/mol
SMILES N(C1=C(C=2CCCCCCCCCCC2S1)C(=O)OCC)C(C1=CC(C2=CC=C(C=C2)CC(C)C)=NC2=C1C=CC=C2)=O