957-75-5

5-溴尿苷(957-75-5)红外图谱(IR2)

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

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

¹H NMR	399.65 MHz
C₉ H₁₁ Br N₂ O₆	0.037 g : 0.5 ml D₂O
5-bromouridine

    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