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3-({[3-(propoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

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3-({[3-(propoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SpectraBase Compound ID 46cunxtVzOO
InChI InChI=1S/C22H27NO5S/c1-2-10-28-22(27)18-14-6-4-3-5-7-15(14)29-20(18)23-19(24)16-12-8-9-13(11-12)17(16)21(25)26/h8-9,12-13,16-17H,2-7,10-11H2,1H3,(H,23,24)(H,25,26)
InChIKey INVWZBUELNTXFW-UHFFFAOYSA-N
Mol Weight 417.52 g/mol
Molecular Formula C22H27NO5S
Exact Mass 417.160994 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EZvvBV7zy8P
Name 3-({[3-(propoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[B]thien-2-yl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 417.160994142 u
Formula C22H27NO5S
InChI InChI=1S/C22H27NO5S/c1-2-10-28-22(27)18-14-6-4-3-5-7-15(14)29-20(18)23-19(24)16-12-8-9-13(11-12)17(16)21(25)26/h8-9,12-13,16-17H,2-7,10-11H2,1H3,(H,23,24)(H,25,26)
InChIKey INVWZBUELNTXFW-UHFFFAOYSA-N
Molecular Weight 417.520 g/mol
SMILES N(C(C1C2C=CC(C1C(=O)O)C2)=O)C1=C(C=2CCCCCC2S1)C(=O)OCCC