N-甲基糖精(15448-99-4)核磁圖(¹³CNMR)

產品名稱:N-甲基糖精

CAS:15448-99-4

分子式:C8H7NO3S

分子量: 197.21

InChI:InChI=1S/C8H7NO3S/c1-9-8(10)6-4-2-3-5-7(6)13(9,11)12/h2-5H,1H3

InChIKey: DDIIAJRLFATEEE-UHFFFAOYSA-N

Smiles:S1(=O)(=O)C2=C(C=CC=C2)C(=O)N1C

Mass

MS-NW-0237          
N-methyl-o-sulfobenzoic cyclic imide
C8H7NO3S            (Mass of molecular ion:    197)

   Source Temperature: 170 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      15.0       2.0
      18.0       3.4
      27.0       1.2
      28.0       6.1
      29.0       1.0
      38.0       2.5
      39.0       5.2
      40.0       6.2
      45.5       1.4
      48.0       1.8
      49.0       1.8
      50.0      44.0
      51.0      10.9
      52.0       2.9
      53.0       1.5
      56.0       1.6
      61.0       1.5
      62.0       1.7
      63.0       9.0
      64.0       5.5
      65.0       2.3
      69.0       4.1
      70.0       2.7
      73.0       2.5
      74.0      17.2
      75.0      17.1
      76.0      63.2
      77.0      23.3
      78.0      12.0
      79.0       1.3
      82.0       1.2
      84.0       5.5
      90.0       5.3
      91.0       1.0
      92.0       8.8
      93.0       1.1
      95.0       2.3
      96.0       3.6
      97.0       2.1
     102.0       1.9
     103.0      11.4
     104.0      56.2
     105.0      41.1
     106.0       9.4
     108.0       1.4
     117.0       9.3
     118.0       1.1
     119.0       1.5
     120.0       6.8
     121.0       4.6
     132.0      49.5
     133.0      59.7
     134.0       5.3
     140.0       1.7
     150.0       1.5
     152.5       2.7
     169.0      10.4
     170.0       1.0
     196.0       7.7
     197.0     100.0
     198.0      10.3
     199.0       5.2

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₇ N O₃ S	0.034 g : 0.5 ml CDCl₃
N-methyl-o-sulfobenzoic cyclic imide

    Assign.     Shift(ppm)

      A             8.069
      B             7.947
      C             7.88
      D             7.85
      E             3.273

     Hz     ppm     Int.

   3229.49   8.081     58
   3228.88   8.080     67
   3228.27   8.078     64
   3227.17   8.075     59
   3221.92   8.062     87
   3220.83   8.060     74
   3220.09   8.058     72
   3182.25   7.963     48
   3181.64   7.962     51
   3180.54   7.959     66
   3175.05   7.945     75
   3173.95   7.942     88
   3173.46   7.941     94
   3172.73   7.939     86
   3158.81   7.904     45
   3157.47   7.901     53
   3151.37   7.886    104
   3149.90   7.882    100
   3144.17   7.868     81
   3142.46   7.864    143
   3140.87   7.860     93
   3135.01   7.845     97
   3133.67   7.842     80
   3127.56   7.826     34
   1308.59   3.275   1000

in CDCl3