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4,5-Dioxo-dehydro-Asimilobine

View entire compound with spectra: 3 NMR, 1 FTIR, and 4 MS (GC)

4,5-Dioxo-dehydro-Asimilobine
SpectraBase Compound ID JItn93dWloz
InChI InChI=1S/C17H11NO4/c1-22-16-12(19)7-10-13-11(18-17(21)15(10)20)6-8-4-2-3-5-9(8)14(13)16/h2-7,19H,1H3,(H,18,21)
InChIKey FPIKZASYTJSPJN-UHFFFAOYSA-N
Mol Weight 293.28 g/mol
Molecular Formula C17H11NO4
Exact Mass 293.068808 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID BICIEVamPti
Name 4,5-Dioxo-dehydroasimilobine
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 293.068807834 u
Formula C17H11NO4
InChI InChI=1S/C17H11NO4/c1-22-16-12(19)7-10-13-11(18-17(21)15(10)20)6-8-4-2-3-5-9(8)14(13)16/h2-7,19H,1H3,(H,18,21)
InChIKey FPIKZASYTJSPJN-UHFFFAOYSA-N
SMILES C1(NC2=CC3=CC=CC=C3C=3C2=C(C1=O)C=C(C3OC)O)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.801925