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(3aS*,9bS*)-1-Benzyl-2,3,3a,4,5,9b-hexahydro-5-(4-toluenesulfonyl)-1H-pyrrololo[3,2-c]quinoline

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(3aS*,9bS*)-1-Benzyl-2,3,3a,4,5,9b-hexahydro-5-(4-toluenesulfonyl)-1H-pyrrololo[3,2-c]quinoline
SpectraBase Compound ID KsIIhhn8F6
InChI InChI=1S/C25H26N2O2S/c1-19-11-13-22(14-12-19)30(28,29)27-18-21-15-16-26(17-20-7-3-2-4-8-20)25(21)23-9-5-6-10-24(23)27/h2-14,21,25H,15-18H2,1H3/t21-,25-/m0/s1
InChIKey BCDDZWWVWDJPSH-OFVILXPXSA-N
Mol Weight 418.56 g/mol
Molecular Formula C25H26N2O2S
Exact Mass 418.171499 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4rReEX8zjr8
Name (3as*,9bs*)-1-Benzyl-2,3,3A,4,5,9B-hexahydro-5-(4-toluenesulfonyl)-1H-pyrrololo[3,2-C]quinoline
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 418.171499257 u
Formula C25H26N2O2S
InChI InChI=1S/C25H26N2O2S/c1-19-11-13-22(14-12-19)30(28,29)27-18-21-15-16-26(17-20-7-3-2-4-8-20)25(21)23-9-5-6-10-24(23)27/h2-14,21,25H,15-18H2,1H3/t21-,25-/m0/s1
InChIKey BCDDZWWVWDJPSH-OFVILXPXSA-N
Molecular Weight 418.555 g/mol
SMILES C1=2N(S(C3=CC=C(C=C3)C)(=O)=O)C[C@@]3(CCN([C@@]3(C1=CC=CC2)[H])CC1=CC=CC=C1)[H]