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95-16-9

苯并噻唑(95-16-9)核磁图(1HNMR)

产品名称:苯并噻唑

CAS:95-16-9

分子式:C7H5NS

分子量: 135.19

InChI:InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

InChIKey: IOJUPLGTWVMSFF-UHFFFAOYSA-N

Smiles:S1C2=CC=CC=C2N=C1

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    Mass

    MS-NW-8351          
    benzothiazole
    C7H5NS              (Mass of molecular ion:    135)
    

       Source Temperature: 250 °C
       Sample Temperature: 140 °C
       Reservoir, 75 eV
    

          28.0       1.1
          37.0       2.9
          38.0       4.1
          39.0       5.4
          45.0       7.7
          49.0       1.0
          50.0       4.4
          51.0       2.3
          54.0       4.5
          57.0       1.4
          58.0       7.7
          61.0       2.2
          62.0       3.9
          63.0      11.0
          64.0       3.0
          67.5       1.7
          69.0      23.1
          70.0       1.4
          71.0       1.1
          74.0       2.4
          75.0       2.0
          76.0       1.2
          77.0       1.5
          81.0       3.9
          82.0      12.4
          83.0       1.0
          84.0       2.7
          91.0       8.1
          93.0       1.8
         107.0       1.6
         108.0      34.6
         109.0       3.7
         110.0       1.7
         134.0       1.3
         135.0     100.0
         136.0       9.0
         137.0       4.8
         148.0       1.0
         149.0       4.7
    

90 MHz in CDCl3

parameter in CDCl3

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    1H NMR 89.56 MHz
    C7 H5 N S 0.04 ml : 0.5 ml CDCl3
    benzothiazole
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.971 B 8.14 C 7.94 D 7.51 E 7.46 J(A,E)=-0.4HZ

         Hz     ppm     Int.
    

        803.50   8.972   1000
        734.38   8.200    245
        733.75   8.193    275
        731.94   8.173    289
        731.31   8.166    271
        728.19   8.131    203
        726.13   8.108    307
        725.00   8.096    344
        724.31   8.088    376
        721.00   8.051     47
        716.19   7.997    248
        715.56   7.990    258
        714.31   7.976    300
        712.25   7.953    300
        708.88   7.916    293
        706.88   7.893    372
        706.25   7.886    344
        681.31   7.608    124
        679.38   7.586    256
        674.19   7.528    635
        672.25   7.507    532
        671.06   7.493    411
        670.69   7.489    402
        667.88   7.458    985
        664.56   7.421    475
        663.63   7.410    321
        663.25   7.406    283
        661.88   7.391    298
        661.50   7.387    283
        660.13   7.371     49
        656.50   7.331    102
        656.06   7.326     95
        654.75   7.311     71
        654.31   7.306     61
    

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    1H NMR 300 MHz
    C7 H5 N S in acetone
    benzothiazole
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 8.083 D(B) 7.567 D(C) 7.497 D(D) 8.137 D(E) 9.242 J(A,B) 8.25 J(A,C) 1.13 J(A,D) 0.65 J(A,E) 0.06 J(B,C) 7.24 J(B,D) 1.10 J(B,E) -0.16 J(C,D) 8.22 J(C,E) 0.38 J(D,E) 0.12 TOBIASON,F.L. & GOLDSTEIN,J.H. SPECTROCHIM.ACTA 23A, 1385 (1967)

         Hz     ppm     Int.
    

       2772.61   9.242   1000
       2446.11   8.154    202
       2445.53   8.152    239
       2444.98   8.150    229
       2444.19   8.147    199
       2437.66   8.126    265
       2436.87   8.123    247
       2436.28   8.121    231
       2429.97   8.100    209
       2429.39   8.098    224
       2428.58   8.095    249
       2422.02   8.073    215
       2421.23   8.071    250
       2420.66   8.069    267
       2420.06   8.067    225
       2278.89   7.596    119
       2277.66   7.592    131
       2271.64   7.572    250
       2270.44   7.568    260
       2269.63   7.565    146
       2263.70   7.546    233
       2262.31   7.541    208
       2256.66   7.522    197
       2255.31   7.518    212
       2248.48   7.495    229
       2247.56   7.492    211
       2241.35   7.471    101
       2240.20   7.467     94
    

in CDCl3

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CCl4 solution

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liquid film

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