卡比嗎唑(22232-54-8)核磁圖(¹HNMR)

產品名稱:卡比嗎唑

CAS:22232-54-8

分子式:C7H10N2O2S

分子量: 186.23

InChI:InChI=1S/C7H10N2O2S/c1-3-11-7(10)9-5-4-8(2)6(9)12/h4-5H,3H2,1-2H3

InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N

Smiles:C1(=S)N(C(OCC)=O)C=CN1C

Mass

MS-NW-8000          
ethyl 3-methyl-2-thioxo-4-imidazoline-1-carboxylate
C7H10N2O2S          (Mass of molecular ion:    186)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       9.5
      17.0       1.6
      18.0       6.4
      26.0       3.7
      27.0      23.1
      28.0      11.8
      29.0      62.6
      30.0       3.6
      40.0       5.3
      41.0       7.0
      42.0      43.4
      43.0       2.5
      44.0       3.1
      45.0       9.7
      46.0       1.7
      52.0       2.2
      53.0       2.0
      54.0       9.6
      55.0      16.6
      56.0      17.3
      57.0       2.2
      58.0       2.8
      59.0       3.5
      60.0       2.2
      68.0       5.8
      69.0      16.8
      70.0       2.0
      71.0       5.0
      72.0      46.3
      73.0       4.5
      74.0       3.7
      79.0       1.0
      80.0       1.8
      81.0      27.7
      82.0       9.9
      83.0       4.2
      84.0       2.1
      85.0       1.4
      86.0      10.8
      87.0       2.0
      95.0       1.5
      97.0       1.2
      99.0       2.8
     107.0       1.3
     109.0      25.6
     110.0       2.2
     112.0       1.2
     113.0      48.8
     114.0     100.0
     115.0       8.7
     116.0       4.5
     127.0       9.4
     141.0       8.7
     142.0       2.2
     186.0      75.4
     187.0       8.0
     188.0       4.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₇ H₁₀ N₂ O₂ S	0.027 g : 0.5 ml CDCl₃
ethyl 3-methyl-2-thioxo-4-imidazoline-1-carboxylate

    Assign.     Shift(ppm)

      A             7.211
      B             6.696
      C             4.477
      D             3.584
      E             1.439
     
     J(A,B)=2.8HZ

     Hz     ppm     Int.

   2883.30   7.215    221
   2880.49   7.208    225
   2677.61   6.700    184
   2674.93   6.694    181
   1800.17   4.505     99
   1792.97   4.487    299
   1785.89   4.469    316
   1778.81   4.451    101
   1432.50   3.585   1000
    582.40   1.458    299
    575.20   1.440    630
    568.12   1.422    307

in CDCl3