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Γ--硫代丁内酯(1003-10-7)核磁图(13CNMR)

产品名称:Γ--硫代丁内酯

CAS:1003-10-7

分子式:C4H6OS

分子量: 102.15

InChI:InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2

InChIKey: KMSNYNIWEORQDJ-UHFFFAOYSA-N

Smiles:C1(=O)SCCC1


  • Mass

    MS-NW-6440          
    4,5-dihydro-2(3H)-thiophenone
    C4H6OS              (Mass of molecular ion:    102)
    

       Source Temperature: 260 °C
       Sample Temperature: 190 °C
       Reservoir, 75 eV
    

          14.0       1.2
          15.0       1.2
          26.0       3.2
          27.0      13.1
          28.0       6.8
          29.0       1.3
          32.0       1.4
          37.0       2.0
          38.0       2.6
          39.0      13.6
          40.0       7.3
          41.0      39.4
          42.0      50.2
          43.0       2.0
          44.0       1.6
          45.0      18.1
          46.0      19.8
          47.0       4.0
          48.0       1.2
          55.0      71.2
          56.0       4.1
          57.0       1.6
          58.0       3.3
          59.0       7.4
          60.0       6.1
          69.0       1.2
          71.0       1.3
          73.0       1.9
          74.0       1.5
         102.0     100.0
         103.0       5.5
         104.0       5.0
    

400 MHz in CDCl3


  • 1H NMR 399.65 MHz
    C4 H6 O S 0.05 ml : 0.5 ml CDCl3
    4,5-dihydro-2(3H)-thiophenone
    ChemicalStructure
        Assign.     Shift(ppm)
    A 3.421 B 2.510 C 2.283

         Hz     ppm     Int.
    

       1373.54   3.437    639
       1367.19   3.421   1000
       1360.60   3.405    630
       1011.84   2.532    392
       1011.23   2.531    379
       1004.52   2.514    736
       1004.03   2.513    767
        997.07   2.495    535
        994.26   2.488     58
        926.76   2.319    148
        926.27   2.318    150
        919.68   2.302    404
        913.09   2.285    510
        905.88   2.267    330
        905.15   2.265    249
        901.37   2.256     34
        900.76   2.254     36
        899.17   2.250    107
        898.56   2.249    109
    

in CDCl3



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