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(3S,3aS,6aS)-2-[2-(2-Iodo-phenyl)-ethyl]-5-methyl-4,6-dioxo-3-((E)-styryl)-hexahydro-pyrrolo[3,4-c]pyrazole-1-carboxylic acid methyl ester

View entire compound with spectra: 1 MS (GC)

(3S,3aS,6aS)-2-[2-(2-Iodo-phenyl)-ethyl]-5-methyl-4,6-dioxo-3-((E)-styryl)-hexahydro-pyrrolo[3,4-c]pyrazole-1-carboxylic acid methyl ester
SpectraBase Compound ID G521gxCob3C
InChI InChI=1S/C24H24IN3O4/c1-26-22(29)20-19(13-12-16-8-4-3-5-9-16)27(15-14-17-10-6-7-11-18(17)25)28(24(31)32-2)21(20)23(26)30/h3-13,19-21H,14-15H2,1-2H3/b13-12+/t19-,20-,21-/m0/s1
InChIKey KTFXXFZMOPYDIL-XCVNTVOWSA-N
Mol Weight 545.38 g/mol
Molecular Formula C24H24IN3O4
Exact Mass 545.081151 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1WRwP4ldqEL
Name (3S,3aS,6aS)-2-[2-(2-Iodo-phenyl)-ethyl]-5-methyl-4,6-dioxo-3-((E)-styryl)-hexahydro-pyrrolo[3,4-c]pyrazole-1-carboxylic acid methyl ester
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C24H24IN3O4
InChI InChI=1S/C24H24IN3O4/c1-26-22(29)20-19(13-12-16-8-4-3-5-9-16)27(15-14-17-10-6-7-11-18(17)25)28(24(31)32-2)21(20)23(26)30/h3-13,19-21H,14-15H2,1-2H3/b13-12+/t19-,20-,21-/m0/s1
InChIKey KTFXXFZMOPYDIL-XCVNTVOWSA-N
Molecular Weight 545.377 g/mol
SMILES [C@]12(N(N([C@]([C@@]2(C(=O)N(C1=O)C)[H])(\C=C\c1ccccc1)[H])CCc1c(I)cccc1)C(=O)OC)[H]
SPLASH splash10-00ou-9847000000-62c35e1a3833c934ac49
Source of Spectrum F-59-4461-29
Synonyms 3-[2'-(o-Iodophenyl)ethyl]-2-carbomethoxy-6,8-dioxo-7-methyl-4-styryl-2,3,7-triazabicyclo[3.3.0]octane isomer
Wiley ID 1678272