糖精(81-07-2)紅外圖譜(IR2)

產(chǎn)品名稱(chēng):糖精

CAS:81-07-2

分子式:C7H5NO3S

分子量: 183.18

InChI:InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)

InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N

Smiles:S1(=O)(=O)C2=C(C=CC=C2)C(=O)N1

Mass

MS-NW-0180          
1,2-benzisothiazol-3(2H)-one 1,1-dioxide
C7H5NO3S            (Mass of molecular ion:    183)

   Source Temperature: 190 °C
   Sample Temperature:   0 °C
   Direct, 75 eV

      26.0       1.1
      27.0       1.3
      28.0       1.7
      37.0       5.9
      38.0      10.2
      39.0       7.0
      41.0       1.2
      43.0       3.0
      45.0       2.1
      45.5       1.8
      46.0       1.1
      48.0       5.0
      49.0       3.8
      50.0      67.6
      51.0       6.5
      52.0       4.4
      53.0       1.8
      61.0       3.0
      62.0       4.4
      63.0      14.3
      64.0      14.7
      65.0       2.9
      69.0       4.8
      70.0       2.2
      73.0       4.5
      74.0      24.8
      75.0      18.9
      76.0     100.0
      77.0       7.6
      78.0       1.5
      81.0       1.0
      84.0       3.6
      90.0       3.7
      91.0       9.7
      92.0      42.4
      93.0       3.1
      95.0       1.5
      96.0       2.3
     103.0      17.5
     104.0      23.7
     105.0       2.1
     112.0       2.7
     119.0      54.5
     120.0      43.0
     121.0       4.7
     122.0       1.6
     140.0       7.9
     183.0      91.2
     184.0       8.8
     185.0       4.8

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₇ H₅ N O₃ S	0.039 g : 0.5 ml DMSO-d₆
1,2-benzisothiazol-3(2H)-one 1,1-dioxide

    Assign.     Shift(ppm)

      A            12.1
      B     *1      8.217
      C     *1      8.057
      D     *2      8.041
      E     *2      7.986

     Hz     ppm     Int.

   3289.12   8.231    511
   3288.39   8.229    670
   3287.47   8.226    443
   3281.61   8.212    600
   3280.70   8.209    914
   3279.96   8.208    518
   3226.11   8.073    434
   3225.56   8.071    489
   3224.83   8.070    483
   3224.10   8.068    415
   3222.27   8.063    386
   3220.98   8.060    458
   3217.69   8.052    919
   3216.77   8.049    697
   3214.76   8.044   1000
   3213.29   8.041    579
   3207.25   8.026    640
   3205.96   8.022    391
   3197.90   8.002    677
   3196.62   7.999    675
   3190.39   7.983    636
   3189.30   7.981    678
   3182.88   7.965    262
   3181.79   7.962    227

KBr disc