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Threo-austrobailignan-5

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

Threo-austrobailignan-5
SpectraBase Compound ID DmohNFlY24Z
InChI InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKey QEFJURUMSHPMTC-ZIAGYGMSSA-N
Mol Weight 326.39 g/mol
Molecular Formula C20H22O4
Exact Mass 326.151809 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7wLuPkatEby
Name Threo-austrobailignan-5
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 326.151809184 u
Formula C20H22O4
InChI InChI=1S/C20H22O4/c1-13(7-15-3-5-17-19(9-15)23-11-21-17)14(2)8-16-4-6-18-20(10-16)24-12-22-18/h3-6,9-10,13-14H,7-8,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKey QEFJURUMSHPMTC-ZIAGYGMSSA-N
Molecular Weight 326.392 g/mol
SMILES C1=2OCOC1=CC=C(C2)C[C@@](C)([C@@](CC=1C=C2C(=CC1)OCO2)(C)[H])[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.962373