67367-37-7

吡嗪-2,3-二羧酸单酰胺(67367-37-7)核磁图(¹³CNMR)

产品名称:吡嗪-2,3-二羧酸单酰胺

CAS:67367-37-7

分子式:C6H5N3O3

分子量: 167.12

InChI:InChI=1S/C6H5N3O3/c7-5(10)3-4(6(11)12)9-2-1-8-3/h1-2H,(H2,7,10)(H,11,12)

InChIKey: VIBWYIDVHOAVJB-UHFFFAOYSA-N

Smiles:C1(C(O)=O)=NC=CN=C1C(N)=O

Mass

MS-IW-4870          
3-carbamoyl-2-pyrazinecarboxylic acid
C6H5N3O3            (Mass of molecular ion:    167)

   Source Temperature: 170 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      16.0       1.6
      17.0       1.7
      18.0       3.0
      25.0       1.1
      26.0      19.3
      27.0       1.8
      28.0      19.7
      29.0       1.0
      38.0       2.1
      39.0       2.8
      40.0       2.7
      41.0       2.5
      42.0       1.4
      43.0       1.6
      44.0      48.9
      45.0       5.3
      50.0       2.0
      51.0      16.6
      52.0      54.3
      53.0      56.8
      54.0       3.4
      67.0       1.6
      68.0       3.6
      69.0       1.7
      70.0       3.6
      77.0       3.7
      78.0      29.4
      79.0      28.7
      80.0     100.0
      81.0       5.6
      95.0       1.0
      96.0       1.4
      97.0       1.4
     105.0       5.2
     106.0      20.0
     107.0       2.6
     123.0      96.4
     124.0      13.2
     149.0      11.5
     150.0       3.7
     168.0       1.2

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₅ N₃ O₃	0.038 g : 0.5 ml DMSO-d₆
3-carbamoyl-2-pyrazinecarboxylic acid

    Assign.     Shift(ppm)

      A            13.6
      B     *1      8.849
      C     *1      8.812
      D     *2      8.30
      E     *2      7.92

     Hz     ppm     Int.

   5450.01  13.637     62
   3543.31   8.867     23
   3538.18   8.854    762
   3535.62   8.847    994
   3530.49   8.834     24
   3529.85   8.833     22
   3527.71   8.828     31
   3523.01   8.816   1000
   3520.66   8.810    701
   3319.37   8.306    214
   3166.58   7.924    213

in DMSO-d6