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957-75-5

5-溴尿苷(957-75-5)红外图谱(IR2)

产品名称:5-溴尿苷

CAS:957-75-5

分子式:C9H11BrN2O6

分子量: 323.1

InChI:InChI=1S/C9H11BrN2O6/c10-3-1-12(9(17)11-7(3)16)8-6(15)5(14)4(2-13)18-8/h1,4-6,8,13-15H,2H2,(H,11,16,17)/t4-,5-,6-,8-/m1/s1

InChIKey: AGFIRQJZCNVMCW-UAKXSSHOSA-N

Smiles:OC[C@H]1O[C@@H](N2C=C(Br)C(=O)NC2=O)[C@H](O)[C@@H]1O

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    Mass

    MS-NW-2017          
    5-bromouridine
    C9H11BrN2O6         (Mass of molecular ion:    322)
    

       Source Temperature: 220 °C
       Sample Temperature: 280 °C
       Direct, 75 eV
    

          24.0       2.1
          25.0       7.3
          26.0      18.1
          27.0      34.4
          28.0     100.0
          29.0      27.2
          30.0       5.1
          31.0      15.6
          36.0       1.5
          37.0       4.3
          38.0      25.5
          39.0      42.1
          39.5       1.8
          40.0      58.7
          40.5       1.6
          41.0      34.8
          42.0      68.2
          43.0      43.0
          44.0      51.0
          45.0       5.1
          46.0       2.4
          50.0       3.7
          51.0      13.0
          52.0       4.1
          53.0       9.7
          54.0       6.5
          55.0      14.7
          56.0       5.6
          57.0       5.8
          58.0       2.0
          60.0       2.5
          61.0       1.4
          64.0       2.7
          65.0      12.2
          66.0      11.3
          67.0      28.5
          68.0      28.8
          69.0      85.3
          70.0       8.8
          71.0       3.3
          72.0       1.4
          73.0       3.0
          74.0       1.4
          77.0       1.1
          79.0      27.2
          80.0      78.4
          81.0      26.9
          82.0      84.1
          83.0       1.7
          84.0       4.5
          85.0       2.9
          86.0       1.6
          91.0       4.2
          92.0       7.6
          93.0       4.2
          94.0      18.7
          95.0       7.7
          96.0       7.7
          97.0       3.9
          98.0       1.5
         104.0       4.4
         106.0       4.4
         107.0       1.1
         108.0       3.3
         109.0       1.0
         110.0       5.0
         111.0       2.1
         112.0      96.7
         113.0       6.2
         114.0       2.5
         117.0       5.4
         118.0       3.4
         119.0       6.5
         120.0      38.2
         121.0       3.0
         122.0      32.5
         123.0       1.3
         127.0       1.9
         128.0       2.6
         133.0       1.1
         135.0       1.0
         145.0       5.4
         146.0       2.3
         147.0      62.4
         148.0       4.7
         149.0      62.0
         150.0       3.7
         172.0      13.0
         174.0      14.0
         175.0       1.4
         176.0       1.2
         190.0      47.6
         191.0       2.9
         192.0      48.1
         193.0       2.7
    

400 MHz in D2O

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    1H NMR 399.65 MHz
    C9 H11 Br N2 O6 0.037 g : 0.5 ml D2O
    5-bromouridine
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.384 B 5.875 C 4.338 D 4.256 E 4.142 F *1 3.972 G *1 3.845 THE SOLVENT PEAK SUPPRESSED. J(B,C)=3.6 HZ.

         Hz     ppm     Int.
    

       3355.22   8.396     43
       3350.95   8.385   1000
       2349.73   5.880    444
       2346.19   5.871    478
       1737.43   4.348    200
       1732.42   4.335    338
       1728.64   4.326    275
       1706.67   4.271    226
       1700.68   4.256    364
       1695.31   4.242    215
       1661.99   4.159    128
       1658.81   4.151    259
       1656.01   4.144    251
       1652.95   4.136    223
       1650.02   4.129    136
       1597.05   3.997    170
       1594.36   3.990    185
       1584.11   3.964    273
       1581.54   3.958    290
       1545.04   3.866    258
       1541.50   3.858    270
       1532.10   3.834    168
       1528.69   3.826    168
    

in D2O

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KBr disc

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nujol mull

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