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Boerhavinone-A

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

Boerhavinone-A
SpectraBase Compound ID ERSAIngLeDv
InChI InChI=1S/C18H14O6/c1-8-10(19)7-12-14(15(8)20)16(21)13-9-5-3-4-6-11(9)24-18(22-2)17(13)23-12/h3-7,18-20H,1-2H3
InChIKey TXTGITRXQUOAJM-UHFFFAOYSA-N
Mol Weight 326.3 g/mol
Molecular Formula C18H14O6
Exact Mass 326.079038 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 59MqCmsCeAi
Name Boerhavinone-A
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 326.079038165 u
Formula C18H14O6
InChI InChI=1S/C18H14O6/c1-8-10(19)7-12-14(15(8)20)16(21)13-9-5-3-4-6-11(9)24-18(22-2)17(13)23-12/h3-7,18-20H,1-2H3
InChIKey TXTGITRXQUOAJM-UHFFFAOYSA-N
Molecular Weight 326.304 g/mol
SMILES C=12OC(C3=C(C1C=CC=C2)C(C1=C(C(=C(C=C1O3)O)C)O)=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.830279