Diprophylline(479-18-5) 13C NMR
Product NameDiprophylline
CAS479-18-5
Molecular FormulaC10H14N4O4
Molecular Weight254.24
InChIInChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChIKey KSCFJBIXMNOVSH-UHFFFAOYSA-N
SmilesN1(CC(O)CO)C2=C(N(C)C(=O)N(C)C2=O)N=C1
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MassMS2014-05032CW 7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione C10H14N4O4 (Mass of molecular ion: 254)
Source Temperature: 250 °C Sample Temperature: 20 °C Direct, 70 eV
15.0 2.3 27.0 1.0 28.0 2.2 29.0 1.2 31.0 3.5 40.0 2.6 41.0 4.4 42.0 7.0 43.0 3.4 52.0 1.3 53.0 3.4 54.0 3.4 55.0 4.1 56.0 2.2 57.0 2.6 58.0 1.4 61.0 1.5 66.0 2.8 67.0 7.7 68.0 10.2 69.0 2.8 70.0 2.8 79.0 1.3 80.0 2.2 81.0 12.2 82.0 6.6 83.0 2.1 93.0 1.1 94.0 5.0 95.0 24.8 96.0 5.2 97.0 1.4 108.0 4.8 109.0 33.7 110.0 4.1 111.0 4.8 121.0 1.0 122.0 4.5 123.0 17.3 124.0 7.3 125.0 1.3 135.0 1.8 136.0 5.9 137.0 13.1 138.0 8.2 149.0 1.2 150.0 1.5 151.0 6.3 152.0 2.9 165.0 4.1 166.0 32.8 167.0 3.1 179.0 1.3 180.0 90.6 181.0 12.7 182.0 1.2 193.0 46.5 194.0 87.3 195.0 10.2 196.0 1.7 207.0 2.4 220.0 1.1 223.0 100.0 224.0 18.9 225.0 2.3 236.0 15.9 237.0 2.5 254.0 55.6 255.0 7.6
400 MHz in DMSO-d6
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1H NMR 399.65 MHz C10 H14 N4 O4 0.042 g : 0.5 ml DMSO-d6 7-(2,3-dihydroxypropyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione 
Assign. Shift(ppm)
A 7.955 B 5.01 C 4.78 D *1 4.413 E *1 4.073 F 3.817 G 3.415 J 3.38 K 3.216
Hz ppm Int.3179.44 7.956 335 2005.86 5.020 161 2000.12 5.005 164 1915.53 4.794 74 1909.79 4.779 181 1904.17 4.765 78 1772.83 4.436 51 1769.41 4.428 55 1759.28 4.403 63 1755.74 4.394 62 1638.92 4.101 59 1630.37 4.080 70 1625.37 4.067 51 1616.70 4.046 60 1531.13 3.832 37 1529.17 3.827 34 1525.76 3.818 49 1522.46 3.810 31 1520.51 3.805 38 1364.87 3.416 1000 1358.76 3.400 94 1356.93 3.396 90 1353.27 3.387 134 1351.32 3.382 136 1349.49 3.377 135 1348.02 3.374 86 1345.83 3.368 81 1285.52 3.217 996
in DMSO-d6
in D2O
KBr disc
nujol mull
