95-15-8

苯并噻吩(95-15-8)核磁图(¹HNMR)

产品名称:苯并噻吩

CAS:95-15-8

分子式:C8H6S

分子量: 134.2

InChI:InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H

InChIKey: FCEHBMOGCRZNNI-UHFFFAOYSA-N

Smiles:C12=CC=CC=C1C=CS2

Mass

MS-NW-8776          
benzo(b)thiophene
C8H6S               (Mass of molecular ion:    134)

   Source Temperature: 270 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      39.0       2.5
      45.0       3.0
      50.0       1.8
      51.0       1.9
      58.0       1.4
      62.0       1.9
      63.0       5.0
      67.0       6.6
      69.0       4.7
      74.0       1.5
      75.0       1.5
      82.0       1.7
      84.0       1.2
      89.0      10.2
      90.0       9.8
      93.0       1.1
     102.0       2.1
     108.0       4.1
     133.0       3.7
     134.0     100.0
     135.0       9.8
     136.0       4.8

parameter in CDCl3

400 MHz in CDCl3

¹H NMR	300 MHz
C₈ H₆ S	in CDCl₃
benzo(b)thiophene

    Parameter     ppm  Hz

      D(A)         7.825
      D(B)         7.362
      D(C)         7.337
      D(D)         7.881
      D(E)         7.437
      D(F)         7.342
       J(A,B)          8.03
       J(A,C)          1.1
       J(A,D)          0.87
       J(A,E)          0.0
       J(A,F)          0.0
       J(B,C)          7.2
       J(B,D)          1.0
       J(B,E)          0.0
       J(B,F)          0.0
       J(C,D)          8.01
       J(C,E)          0.0
       J(C,F)          0.0
       J(D,E)          0.75
       J(D,F)          0.0
       J(E,F)          5.5
     
     EWING,D.F. & SCROWSTON,R.M. ORG.MAGN.RESON. 3, 405 (1971)

     Hz     ppm     Int.

   2373.09   7.910     14
   2372.41   7.908     15
   2368.89   7.896    170
   2368.12   7.894    177
   2365.92   7.886     90
   2365.23   7.884     88
   2362.13   7.874    162
   2360.68   7.869    124
   2359.90   7.866    181
   2359.18   7.864    118
   2356.84   7.856     31
   2355.53   7.852     25
   2354.84   7.849     26
   2352.59   7.842    165
   2351.76   7.839    159
   2349.79   7.833    201
   2346.45   7.821    144
   2344.26   7.814    179
   2343.48   7.812    208
   2342.63   7.809    176
   2339.25   7.797     25
   2234.45   7.448    280
   2233.78   7.446    278
   2228.95   7.430    408
   2228.28   7.428    406
   2218.06   7.394     54
   2216.44   7.388     91
   2210.88   7.370    275
   2209.21   7.364    276
   2207.68   7.359    296
   2204.97   7.350   1000
   2201.79   7.339    273
   2199.60   7.332    546
   2198.66   7.329    304
   2193.10   7.310     80
   2191.43   7.305     48

¹H NMR	399.65 MHz
C₈ H₆ S	21.8 mg : 0.5 ml CDCl₃
benzo(b)thiophene

    Assign.     Shift(ppm)

      A             7.878
      B             7.818
      C             7.422
      D             7.36
      E             7.33
      F             7.33
     
     J(C,E)=5.4HZ. J(A,E)=0.9HZ.

     Hz     ppm     Int.

   3153.93   7.892    238
   3153.20   7.890    405
   3152.47   7.889    406
   3151.61   7.886    268
   3150.88   7.885    244
   3150.02   7.882    218
   3148.19   7.878     44
   3146.24   7.873    416
   3145.39   7.871    413
   3144.78   7.869    303
   3143.92   7.867    449
   3143.19   7.865    266
   3140.38   7.858     31
   3129.39   7.831    324
   3128.78   7.829    320
   3127.20   7.825    546
   3122.56   7.814    278
   3121.09   7.810    351
   3120.24   7.808    389
   3119.63   7.806    342
   2969.60   7.431    751
   2969.24   7.430    765
   2966.31   7.423     68
   2963.87   7.417   1000
   2961.30   7.410     57
   2949.46   7.381    186
   2948.00   7.377    280
   2946.29   7.373     41
   2944.95   7.369     41
   2944.46   7.368     38
   2942.38   7.363    653
   2940.92   7.359    616
   2939.09   7.355     80
   2937.50   7.351    460
   2937.01   7.349    407
   2935.55   7.346    815
   2935.06   7.345    665
   2933.35   7.340    623
   2931.88   7.337    844
   2931.03   7.334    823
   2929.81   7.331    499
   2929.32   7.330    400
   2928.22   7.327    471
   2927.73   7.326    428
   2926.39   7.323    637
   2925.54   7.321    591
   2922.73   7.314    192
   2922.24   7.312    180
   2921.14   7.310    135
   2920.65   7.309    123

in CDCl3