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3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)sulfonyl]benzoic acid

View entire compound with spectra: 2 NMR

3-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)sulfonyl]benzoic acid
SpectraBase Compound ID 2I9IWBcPBWA
InChI InChI=1S/C18H19NO6S/c1-24-16-9-12-6-7-19(11-14(12)10-17(16)25-2)26(22,23)15-5-3-4-13(8-15)18(20)21/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,21)
InChIKey SVZVMJLYVBNRKX-UHFFFAOYSA-N
Mol Weight 377.41 g/mol
Molecular Formula C18H19NO6S
Exact Mass 377.093309 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DJ55TtIK2pO
Name 3-[(6,7-Dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)sulfonyl]benzoic acid
Comments Computed using HOSE algorithm
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Exact Mass 377.093308504 u
Formula C18H19NO6S
InChI InChI=1S/C18H19NO6S/c1-24-16-9-12-6-7-19(11-14(12)10-17(16)25-2)26(22,23)15-5-3-4-13(8-15)18(20)21/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,21)
InChIKey SVZVMJLYVBNRKX-UHFFFAOYSA-N
Molecular Weight 377.411 g/mol
SMILES OC(C1=CC(S(N2CC=3C=C(OC)C(=CC3CC2)OC)(=O)=O)=CC=C1)=O