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Chrysosplin, 4'-o-acetyl

View entire compound with spectra: 1 NMR, and 1 FTIR

Chrysosplin, 4'-o-acetyl
SpectraBase Compound ID Bo9J9XQFULZ
InChI InChI=1S/C21H20O9/c1-10(22)29-11-6-7-12(13(8-11)25-2)19-21(28-5)18(24)16-14(30-19)9-15(26-3)20(27-4)17(16)23/h6-9,23H,1-5H3
InChIKey KFMMMOIQSGMPHD-UHFFFAOYSA-N
Mol Weight 416.38 g/mol
Molecular Formula C21H20O9
Exact Mass 416.110732 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID D2mYNAcaB9U
Name Chrysosplin, 4'-o-acetyl
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 416.110732215 u
Formula C21H20O9
InChI InChI=1S/C21H20O9/c1-10(22)29-11-6-7-12(13(8-11)25-2)19-21(28-5)18(24)16-14(30-19)9-15(26-3)20(27-4)17(16)23/h6-9,23H,1-5H3
InChIKey KFMMMOIQSGMPHD-UHFFFAOYSA-N
Molecular Weight 416.382 g/mol
SMILES C1(=C(C(=O)C2=C(C(=C(C=C2O1)OC)OC)O)OC)C1=C(C=C(C=C1)OC(=O)C)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.876446