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(1S,2R,6S)-2-[2-(1-Tosylbenzo[b]pyrrol-2-yl)ethyl]-1,7,7-trimethylbicyclo[4.4.0]decan-3-one isomer

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

(1S,2R,6S)-2-[2-(1-Tosylbenzo[b]pyrrol-2-yl)ethyl]-1,7,7-trimethylbicyclo[4.4.0]decan-3-one isomer
SpectraBase Compound ID GvN4enrWxpj
InChI InChI=1S/C30H37NO3S/c1-21-10-13-24(14-11-21)35(33,34)31-23(20-22-8-5-6-9-26(22)31)12-15-25-27(32)16-17-28-29(2,3)18-7-19-30(25,28)4/h5-6,8-11,13-14,20,25,28H,7,12,15-19H2,1-4H3/t25-,28-,30+/m0/s1
InChIKey MLYITEFNMXKQLT-QPLJZLFBSA-N
Mol Weight 491.7 g/mol
Molecular Formula C30H37NO3S
Exact Mass 491.249415 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2PiwjMZ98Qs
Name (1S,2R,6S)-2-[2-(1-Tosylbenzo[B]pyrrol-2-yl)ethyl]-1,7,7-trimethylbicyclo[4.4.0]decan-3-one isomer
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 491.249415226 u
Formula C30H37NO3S
InChI InChI=1S/C30H37NO3S/c1-21-10-13-24(14-11-21)35(33,34)31-23(20-22-8-5-6-9-26(22)31)12-15-25-27(32)16-17-28-29(2,3)18-7-19-30(25,28)4/h5-6,8-11,13-14,20,25,28H,7,12,15-19H2,1-4H3/t25-,28-,30+/m0/s1
InChIKey MLYITEFNMXKQLT-QPLJZLFBSA-N
Molecular Weight 491.690 g/mol
SMILES C=1(N(S(C2=CC=C(C=C2)C)(=O)=O)C2=C(C1)C=CC=C2)CC[C@@]1([C@@]2([C@@](C(C)(C)CCC2)([H])CCC1=O)C)[H]