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4-ACETYL-2,6-DIBENZOYL-3,5-DI-(PARA-CHLOROPHENYL)-4-ETHOXYCARBONYLTHIANE-1,1-DIOXIDE;MINOR_ISOMER
SpectraBase Compound ID JIngoFobIoO
InChI InChI=1S/C36H30Cl2O7S/c1-3-45-35(42)36(22(2)39)29(23-14-18-27(37)19-15-23)33(31(40)25-10-6-4-7-11-25)46(43,44)34(32(41)26-12-8-5-9-13-26)30(36)24-16-20-28(38)21-17-24/h4-21,29-30,33-34H,3H2,1-2H3/t29-,30+,33+,34-,36+
InChIKey LWWNUABRYSRGBD-VVYKKOLUSA-N
Mol Weight 677.6 g/mol
Molecular Formula C36H30Cl2O7S
Exact Mass 676.10893 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 19mOJH9XBfB
Name 4-ACETYL-2,6-DIBENZOYL-3,5-DI-(PARA-CHLOROPHENYL)-4-ETHOXYCARBONYLTHIANE-1,1-DIOXIDE;MINOR_ISOMER
Compound Number 2B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C36H30Cl2O7S
InChI InChI=1S/C36H30Cl2O7S/c1-3-45-35(42)36(22(2)39)29(23-14-18-27(37)19-15-23)33(31(40)25-10-6-4-7-11-25)46(43,44)34(32(41)26-12-8-5-9-13-26)30(36)24-16-20-28(38)21-17-24/h4-21,29-30,33-34H,3H2,1-2H3/t29-,30+,33+,34-,36+
InChIKey LWWNUABRYSRGBD-VVYKKOLUSA-N
Literature Reference Author S.RENUGA,S.SELVARAJ,S.PERUMAL,A.LYCKA,M.GNANADEEBAM
Literature Reference Citation MAGN.RES.CHEM.,39,651(2001)
Literature Reference DOI 10.1002/mrc.897
Molecular Weight 677.596 g/mol
Solvent CDCl3
Source File Reference UWMZ22196