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Aristoligone

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

Aristoligone
SpectraBase Compound ID L3uigmBNkSu
InChI InChI=1S/C22H26O5/c1-12-13(2)22(23)16-11-20(27-6)19(26-5)10-15(16)21(12)14-7-8-17(24-3)18(9-14)25-4/h7-13,21H,1-6H3/t12-,13-,21?/m0/s1
InChIKey UCHGPGXURWMCBZ-IOTUWOHQSA-N
Mol Weight 370.45 g/mol
Molecular Formula C22H26O5
Exact Mass 370.178024 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 2moperQcB9V
Name Aristoligone
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 370.178023932 u
Formula C22H26O5
InChI InChI=1S/C22H26O5/c1-12-13(2)22(23)16-11-20(27-6)19(26-5)10-15(16)21(12)14-7-8-17(24-3)18(9-14)25-4/h7-13,21H,1-6H3/t12-,13-,21?/m0/s1
InChIKey UCHGPGXURWMCBZ-IOTUWOHQSA-N
Molecular Weight 370.445 g/mol
SMILES C1=2C(C(C=3C=C(OC)C(=CC3)OC)[C@]([C@@](C1=O)(C)[H])(C)[H])=CC(=C(C2)OC)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.970726