Spectrum Details
T3DB ID:T3D4780
Compound name:Theophylline
Spectrum type:1H NMR Spectrum (1D, 600 MHz, H2O, experimental)
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Experimental Conditions
Sample Concentration:12.0 mM
Solvent:Water
Sample Mass:0.0111 G
Sample Assessment:Excellent
Spectrum Assessment:Excellent
Instrument Type:Varian
Nucleus:1H
Frequency:600 MHz
Sample pH:7.01
Sample Temperature:25.0 Celsius
Chemical Shift Reference:DSS
Documentation
Document DescriptionDownloadFile Size
List of chemical shift values for the spectrum (TXT)Download file379 Bytes
Peak Assignments (PNG)Download file93.6 KB
Spectra Image with Peak Assignments (PNG)Download file93.6 KB
Raw Spectrum Image (PNG)Download file12 KB
nmrML File (NMRML)Download file1.34 MB
JCAMP-DX File (JDX)Download file74.9 KB
Raw Free Induction Decay (FID) File for Spectral Processing (Varian) (ZIP)Download file219 KB
Validation Report (TAR)Download file21.5 KB
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 ]