Theobromine
Compound with spectra: 3 NMR, 4 FTIR, 1 Raman, 2 UV-Vis, and 22 MS (GC)
| SpectraBase Compound ID | 4kf4OFzjqUl |
|---|---|
| InChI | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) |
| InChIKey | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
| Mol Weight | 180.17 g/mol |
| Molecular Formula | C7H8N4O2 |
| Exact Mass | 180.064726 g/mol |
| Copyright | Copyright © 2012-2024 John Wiley & Sons, Inc. Portions provided by AAFS, Toxicology Section. All Rights Reserved. |
|---|---|
| Source of Spectrum | Mass Spectrometry Committee of the Toxicology Section of the American Academy of Forensic Sciences |
| Copyright | Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved. |
|---|---|
| Source of Spectrum | Chemical Concepts, A Wiley Division, Weinheim, Germany |
| Copyright | Copyright © 2023-2024 Wiley-VCH GmbH. All Rights Reserved. |
|---|---|
| Source of Spectrum | H.H.Maurer, M.Meyer, K.Pfleger, A.A. Weber / University of Saarland, D-66424 Homburg Germany |
| Technique | GC/MS |
| Copyright | Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved. |
|---|---|
| Source of Spectrum | Chemical Concepts, A Wiley Division, Weinheim, Germany |
| Copyright | Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved. |
|---|---|
| Source of Spectrum | Chemical Concepts, A Wiley Division, Weinheim, Germany |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
|---|---|
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Technique | GC/MS |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
|---|---|
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Technique | GC/MS |
| Copyright | Copyright © 2024 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
|---|---|
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Technique | GC/MS |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | PG-1982-1815-0 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | HE-1986-1572-0 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | JX-2012-826 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | EP-4586-0-0 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | JZ-1992-5626-0 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | EP-1613-0-0 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | EP-7622-0-0 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | JZ-1992-893-0 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | B4-0-0-0 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | KO-4-175-3 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | JC-363-154-1 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | SWG-33-2070-0 |
| Copyright | Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Alltech Associates, Inc., Grace Davison Discovery Sciences |
| Source of Spectrum | Forensic Spectral Research |
| Catalog Number | 01016 |
| Copyright | Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | EASTMAN ORGANIC CHEMICALS, ROCHESTER, NEW YORK |
| Technique | KBr WAFER |
| Copyright | Copyright © 1989, 1990-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved. |
|---|---|
| Technique | KBr-Pellet |
| Copyright | Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | EASTMAN ORGANIC CHEMICALS, ROCHESTER, NEW YORK |
| Technique | KBr WAFER |
| Copyright | Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Aldrich Chemical Company, Inc., Milwaukee, Wisconsin |
| Solvent | Deuterium oxide/NaOD; Reference=Dioxane Spectrometer= Varian CFT-20 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|
| Copyright | Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Solvent | Trifluoroacetic acid |
| Copyright | Copyright © 2012-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Alltech Associates, Inc., Grace Davison Discovery Sciences |
| Source of Spectrum | Forensic Spectral Research |
| Catalog Number | 01016 |
| Copyright | Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Solvent | Methanol |
| Copyright | Copyright © 2008-2024 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Solvent | Methanol |
- 3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione
- YAPQBXQYLJRXSA-UHFFFAOYSA-N
- 3,7-Dimethyl-1H-purine-2,6(3H,7H)-dione
- 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-
- Theobromine @
- 3,7-DIMETHYL-3,7-DIHYDRO-PURINE-2,6-DIONE
- Teobromina
- 7-Dimethylxanthin
- 3,3.7-Dimethylxanthin
- 3,7-Dimethylpurine-2,6-dione
- Caffeine-M (1-nor-)
1-Methyl-4-[N-(t-butoxycarbonyl)-N-methylamino]-5-(N-methylcarbamoyl)-imidazole
1,4-Dimethyl-1,4-dihydro-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-dione
1,7-Dimethylxanthine
Bufylline
Theophyllinate anion
Theophylline
theophyllin, compound with 2-aminoethanol
Aminophylline
3,7-DIMETHYL-GUANIN-1/3-IUM
4-Methyl-1-oxidanidyl-[1,2,5]oxadiazolo[3,4-d]pyrimidin-1-ium-5,7-dione
This compound is available in the following databases:
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