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3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

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3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SpectraBase Compound ID D1JQn7vg6UF
InChI InChI=1S/C17H19NO4/c19-16(14-12-5-6-13(22-12)15(14)17(20)21)18-8-7-10-3-1-2-4-11(10)9-18/h1-4,12-15H,5-9H2,(H,20,21)/t12-,13+,14+,15+/m0/s1
InChIKey XEZFFERJUYWIDH-GBJTYRQASA-N
Mol Weight 301.34 g/mol
Molecular Formula C17H19NO4
Exact Mass 301.131408 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7edPWQSDOnK
Name 3-(3,4-Dihydro-2(1H)-isoquinolinylcarbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Comments Computed using HOSE algorithm
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Exact Mass 301.131408092 u
Formula C17H19NO4
InChI InChI=1S/C17H19NO4/c19-16(14-12-5-6-13(22-12)15(14)17(20)21)18-8-7-10-3-1-2-4-11(10)9-18/h1-4,12-15H,5-9H2,(H,20,21)/t12-,13+,14+,15+/m0/s1
InChIKey XEZFFERJUYWIDH-GBJTYRQASA-N
SMILES OC([C@]1([C@@]([C@]2(O[C@@]1(CC2)[H])[H])(C(=O)N1CC=2C(=CC=CC2)CC1)[H])[H])=O