Spectrum Details
MiMe ID:MMDBc0053804
Compound name:Theobromine
Spectrum type:1H NMR Spectrum (1D, 600 MHz, 100%_DMSO, experimental)
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Experimental Conditions
Sample Concentration:35.0 mM
Solvent:100%_DMSO
Sample Mass:6.5 mg
Sample Assessment:Excellent
Spectrum Assessment:Excellent
Instrument Type:Bruker
Nucleus:1H
Frequency:600 MHz
Sample pH:7.00
Sample Temperature:25.0 Celsius
Chemical Shift Reference:TMS
Documentation
Document DescriptionDownloadFile Size
List of chemical shift values for the spectrum (TXT)Download file386 Bytes
Peak Assignments (PNG)Download file94.8 KB
Spectra Image with Peak Assignments (PNG)Download file94.8 KB
Raw Spectrum Image (PNG)Download file8.43 KB
nmrML FileNot AvailableNot Available
JCAMP-DX File (JDX)Download file876 KB
Raw Free Induction Decay (FID) File for Spectral Processing (Bruker) (ZIP)Download file172 KB
Validation ReportNot AvailableNot Available
References
  1. Wishart DS, Knox C, Guo AC, Eisner R, Young N, Gautam B, Hau DD, Psychogios N, Dong E, Bouatra S, Mandal R, Sinelnikov I, Xia J, Jia L, Cruz JA, Lim E, Sobsey CA, Shrivastava S, Huang P, Liu P, Fang L, Peng J, Fradette R, Cheng D, Tzur D, Clements M, Lewis A, De Souza A, Zuniga A, Dawe M, Xiong Y, Clive D, Greiner R, Nazyrova A, Shaykhutdinov R, Li L, Vogel HJ, Forsythe I: HMDB: a knowledgebase for the human metabolome. Nucleic Acids Res. 2009 Jan;37(Database issue):D603-10. doi: 10.1093/nar/gkn810. Epub 2008 Oct 25. [PubMed: 18953024 ]