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Theophylline

View entire compound with spectra: 5 NMR, 1 FTIR, 2 UV-Vis, and 30 MS (GC)

Theophylline
SpectraBase Compound ID 7oFTOtVeiU8
InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Mol Weight 180.17 g/mol
Molecular Formula C7H8N4O2
Exact Mass 180.064726 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IWcxhQNozvo
Name 1,3-DIMETHYLXANTHINE
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C7H8N4O2
InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Literature Reference Author J.SU,Y.ZHONG,L.ZENG,H.WU,X.SHEN,K.MA
Literature Reference Citation J.NAT.PROD.,59,504(1996)
Literature Reference DOI 10.1021/np9600917
Molecular Weight 180.166 g/mol
Solvent Unknown
Source File Reference UWCS15422