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Benzyl 9-(phenylsulfonyl).beta.-carboline-2-carboxylate

View entire compound with spectra: 1 NMR, and 1 MS (GC)

Benzyl 9-(phenylsulfonyl).beta.-carboline-2-carboxylate
SpectraBase Compound ID IOs6XDcxl00
InChI InChI=1S/C25H22N2O4S/c28-25(31-18-19-9-3-1-4-10-19)26-16-15-22-21-13-7-8-14-23(21)27(24(22)17-26)32(29,30)20-11-5-2-6-12-20/h1-14H,15-18H2
InChIKey ASOUZAUDRUHRKY-UHFFFAOYSA-N
Mol Weight 446.52 g/mol
Molecular Formula C25H22N2O4S
Exact Mass 446.130028 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9i48WhcE2PW
Name Benzyl 9-(phenylsulfonyl).beta.-carboline-2-carboxylate
Comments Computed using HOSE algorithm
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Exact Mass 446.130028366 u
Formula C25H22N2O4S
InChI InChI=1S/C25H22N2O4S/c28-25(31-18-19-9-3-1-4-10-19)26-16-15-22-21-13-7-8-14-23(21)27(24(22)17-26)32(29,30)20-11-5-2-6-12-20/h1-14H,15-18H2
InChIKey ASOUZAUDRUHRKY-UHFFFAOYSA-N
Molecular Weight 446.521 g/mol
SMILES C=1(S(N2C3=C(CCN(C3)C(OCC3=CC=CC=C3)=O)C=3C2=CC=CC3)(=O)=O)C=CC=CC1