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4-((3aS,4S,4aR,7aS,8S,8aS)-3-(4-chlorophenyl)-5,7-dioxo-4a,5,7,7a,8,8a-hexahydro-3aH-4,8-methanoisoxazolo[4,5-f]isoindol-6(4H)-yl)phenyl acetate

View entire compound with spectra: 2 NMR

4-((3aS,4S,4aR,7aS,8S,8aS)-3-(4-chlorophenyl)-5,7-dioxo-4a,5,7,7a,8,8a-hexahydro-3aH-4,8-methanoisoxazolo[4,5-f]isoindol-6(4H)-yl)phenyl acetate
SpectraBase Compound ID KrU5VtgCF96
InChI InChI=1S/C24H19ClN2O5/c1-11(28)31-15-8-6-14(7-9-15)27-23(29)18-16-10-17(19(18)24(27)30)22-20(16)21(26-32-22)12-2-4-13(25)5-3-12/h2-9,16-20,22H,10H2,1H3
InChIKey GYWCBKGWZDIYAC-UHFFFAOYSA-N
Mol Weight 450.88 g/mol
Molecular Formula C24H19ClN2O5
Exact Mass 450.098249 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CxU1RyCUE5w
Name 4-((3as,4S,4ar,7as,8S,8as)-3-(4-Chlorophenyl)-5,7-dioxo-4A,5,7,7A,8,8A-hexahydro-3ah-4,8-methanoisoxazolo[4,5-F]isoindol-6(4H)-yl)phenyl acetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 450.098249415 u
Formula C24H19ClN2O5
InChI InChI=1S/C24H19ClN2O5/c1-11(28)31-15-8-6-14(7-9-15)27-23(29)18-16-10-17(19(18)24(27)30)22-20(16)21(26-32-22)12-2-4-13(25)5-3-12/h2-9,16-20,22H,10H2,1H3
InChIKey GYWCBKGWZDIYAC-UHFFFAOYSA-N
Molecular Weight 450.878 g/mol
SMILES CC(OC1=CC=C(N2C(C3C4C5C(C=6C=CC(=CC6)Cl)=NOC5C(C3C2=O)C4)=O)C=C1)=O