二羥丙茶堿(479-18-5)核磁圖(¹³CNMR)

產(chǎn)品名稱:二羥丙茶堿

CAS:479-18-5

分子式:C10H14N4O4

分子量: 254.24

InChI:InChI=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

Smiles:N1(CC(O)CO)C2=C(N(C)C(=O)N(C)C2=O)N=C1

Mass

MS2014-05032CW      
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

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