Compound Name: Caffeine NP-MRD ID: NP0000009 Literature Reference: PMID: 19212411 Genus: Species: Physical State of Compound: Solid Melting Point: 238 Boiling Point: 178 Solvent: H2O Spectrum Type: 1D-13C Spectrometer Frequency: 400 MHz Temperature: 20 Chemical Shift Reference: DSS Atom Type,Atom No,Predicted Shift(ppm),Actual Shift(ppm),Predicted Multiplet Type,Actual Multiplet Type,Predicted J coupling(Hz),Actual J coupling(Hz) C,1,28.23,30.609,s,s,NA,NA C,3,159.99,158.368,s,s,NA,NA C,5,99.9,109.992 ,s,s,NA,NA C,6,151.45,150.694,s,s,NA,NA C,8,151.58,146.173,s,s,NA,NA C,10,37.36,36.167,s,s,NA,NA C,12,32.14,32.518,s,s,NA,NA C,13,151.9,154.844,s,s,NA,NA Spectral File/s: "bmse000206_3.zip (1D-13C, H2O, DSS)"