3034-38-6

4-硝基咪唑(3034-38-6)Raman光谱

产品名称:4-硝基咪唑

CAS:3034-38-6

分子式:C3H3N3O2

分子量: 113.07

InChI:InChI=1S/C3H3N3O2/c7-6(8)3-1-4-2-5-3/h1-2H,(H,4,5)

InChIKey: VYDWQPKRHOGLPA-UHFFFAOYSA-N

Smiles:C1NC([N+]([O-])=O)=CN=1

Mass

MS-NW-6756          
4-nitroimidazole
C3H3N3O2            (Mass of molecular ion:    113)

   Source Temperature: 160 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      13.0       1.0
      18.0       2.8
      26.0       1.5
      27.0       8.9
      28.0     100.0
      29.0       4.1
      30.0      23.1
      38.0       8.2
      39.0      17.4
      40.0      83.5
      41.0       3.4
      42.0       2.7
      43.0       1.3
      46.0       1.9
      53.0       4.1
      54.0       1.9
      55.0      22.5
      56.0       2.0
      66.0       4.4
      67.0      23.6
      68.0       1.2
      69.0       3.3
      70.0       2.9
      83.0       4.4
      97.0       5.8
     113.0      72.5
     114.0       3.8

400 MHz in DMSO-d6

90 MHz in CDCl3

¹H NMR	399.65 MHz
C₃ H₃ N₃ O₂	0.038 g : 0.5 ml DMSO-d₆
4-nitroimidazole

    Assign.     Shift(ppm)

      A             8.297
      B             7.851

     Hz     ppm     Int.

   3316.77   8.300    938
   3315.55   8.297   1000
   3138.67   7.854    638
   3137.57   7.851    656

¹H NMR	89.56 MHz
C₃ H₃ N₃ O₂	0.045 g : 0.5 ml DMSO-d₆
4-nitroimidazole

    Assign.     Shift(ppm)

      A            13.
      B             8.336
      C             7.878

     Hz     ppm     Int.

   1191.31  13.302     34
    750.39   8.379     47
    747.07   8.342    922
    745.70   8.327   1000
    740.92   8.273     41
    740.04   8.264     33
    739.36   8.256     33
    738.38   8.245     31
    738.18   8.243     31
    737.50   8.235     32
    737.11   8.231     27
    735.84   8.217     27
    712.70   7.958     28
    705.86   7.882    705
    704.59   7.868    711
    700.20   7.819     55
    697.07   7.784     35
    696.19   7.774     34

in DMSO-d6