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Back ChemicalBook Home>CAS DataBase List>58-55-9More Spectrum> Theophylline(58-55-9) Raman

58-55-9

Theophylline(58-55-9) Raman

Product NameTheophylline

CAS58-55-9

Molecular FormulaC7H8N4O2

Molecular Weight180.16

InChIInChI=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

SmilesN1C2=C(N(C)C(=O)N(C)C2=O)NC=1

  • Theophylline(58-55-9) Raman
    Mass

    MS-NW-0466          
    1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
    C7H8N4O2            (Mass of molecular ion:    180)
    

       Source Temperature: 200 °C
       Sample Temperature: 140 °C
       Direct, 75 eV
    

          15.0       3.2
          18.0       2.5
          27.0       1.1
          28.0       5.3
          29.0       1.0
          38.0       1.0
          39.0       1.6
          40.0       4.8
          41.0      16.4
          42.0       5.5
          43.0       2.4
          53.0      11.4
          54.0       1.5
          55.0       2.7
          56.0       2.2
          57.0       2.4
          58.0       1.2
          60.0       1.1
          66.0       1.4
          67.0       5.4
          68.0      31.7
          69.0       5.4
          70.0       1.4
          71.0       1.2
          73.0       1.1
          81.0       2.7
          82.0       1.3
          83.0       1.7
          94.0       4.5
          95.0      50.9
          96.0       8.8
          97.0       1.8
          98.0       1.1
         122.0       4.4
         123.0      10.0
         124.0       3.3
         136.0       1.1
         151.0       6.1
         152.0       1.9
         179.0       1.0
         180.0     100.0
         181.0       9.2
    

90 MHz in DMSO-d6

  • Theophylline(58-55-9) Raman

    1H NMR 89.56 MHz
    C7 H8 N4 O2 0.040 g : 0.5 ml DMSO-d6
    1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
    ChemicalStructure
        Assign.     Shift(ppm)
    A 14. B 7.975 C 3.443 D 3.243

         Hz     ppm     Int.
    

        714.55   7.979    276
        308.59   3.446    948
        303.61   3.391     29
        303.03   3.384     26
        290.63   3.246   1000
        285.64   3.190     32
        284.38   3.176     25
    

in DMSO-d6

  • Theophylline(58-55-9) Raman

KBr disc

  • Theophylline(58-55-9) Raman

nujol mull

  • Theophylline(58-55-9) Raman

  • Theophylline(58-55-9) Raman

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