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958-09-8

2'-脱氧腺苷(958-09-8)质谱(MS)

产品名称:2'-脱氧腺苷

CAS:958-09-8

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

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    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

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

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KBr disc

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nujol mull

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