958-09-8

2'-脱氧腺苷(958-09-8)质谱(MS)

分子式:C10H13N5O3

分子量: 251.24

InChI:InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1

InChIKey: OLXZPDWKRNYJJZ-RRKCRQDMSA-N

Smiles:OC[C@H]1O[C@@H](N2C3C(=C(N=CN=3)N)N=C2)C[C@@H]1O

Mass

MS-NW-2025          
2'-deoxyadenosine
C10H13N5O3          (Mass of molecular ion:    251)

   Source Temperature: 190 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      15.0       2.1
      17.0       1.2
      18.0       6.4
      19.0       1.8
      26.0       1.5
      27.0       7.6
      28.0      18.9
      29.0       8.0
      30.0       2.1
      31.0       5.2
      38.0       2.3
      39.0       7.7
      40.0       2.9
      41.0       4.9
      42.0       3.6
      43.0      10.2
      44.0       6.4
      45.0       7.9
      47.0       1.3
      52.0       1.2
      53.0       6.2
      54.0      10.3
      55.0       5.1
      56.0       2.2
      57.0       4.3
      65.0       1.7
      66.0       5.5
      67.0       2.4
      67.5       1.1
      68.0       4.5
      69.0       4.1
      70.0       5.2
      71.0       3.0
      73.0       7.7
      80.0       2.6
      81.0      10.7
      82.0       1.0
      92.0       1.5
      93.0       1.0
      97.0       3.6
      98.0       4.5
      99.0       2.1
     107.0       1.4
     108.0      23.8
     109.0       1.8
     117.0       2.5
     119.0       1.5
     134.0       2.5
     135.0     100.0
     136.0      15.9
     137.0       1.0
     161.0       1.0
     162.0      10.4
     163.0       1.1
     164.0       4.2
     221.0       1.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₁₃ N₅ O₃	0.037 g : 0.5 ml DMSO-d₆
2'-deoxyadenosine

    Assign.     Shift(ppm)

      A             8.336
      B             8.132
      C             7.31
      D             6.344
      E             5.31
      F             5.25
      G             4.411
      J             3.884
      K     *1      3.620
      L     *1      3.526
      M     *2      2.728
      N     *2      2.264

     Hz     ppm     Int.

   3331.67   8.337   1000
   3250.37   8.134    996
   2922.24   7.312    431
   2542.60   6.363    165
   2536.50   6.347    207
   2534.67   6.343    208
   2528.56   6.327    160
   2124.88   5.317    331
   2123.41   5.314    261
   2120.85   5.307    329
   2119.51   5.304    232
   2104.37   5.266    136
   2102.91   5.262    116
   2099.49   5.254    167
   2097.78   5.250    242
   2096.07   5.245    130
   2092.77   5.237    128
   2091.31   5.233     89
   1764.53   4.416    151
   1557.62   3.898    104
   1555.18   3.892    130
   1553.59   3.888    226
   1551.03   3.881    216
   1549.56   3.878    136
   1546.88   3.871     96
   1459.47   3.652     79
   1454.71   3.640    125
   1450.20   3.629     89
   1447.63   3.623    140
   1443.12   3.611    200
   1442.87   3.611    200
   1438.48   3.600    106
   1419.07   3.551    122
   1414.92   3.541    128
   1412.48   3.535    129
   1408.08   3.524    142
   1402.95   3.511     73
   1400.51   3.505     79
   1396.36   3.494     69
   1103.88   2.763     84
   1098.14   2.748     98
   1095.83   2.742     95
   1090.58   2.729    163
   1084.96   2.715     96
   1082.64   2.709    110
   1077.15   2.696     86
    912.48   2.284    104
    909.67   2.277    104
    906.49   2.269    109
    903.69   2.262    110
    899.29   2.251     96
    896.48   2.244     95
    893.19   2.235     85
    890.50   2.229     80

in CD3SOCD3

in D2O