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544-25-2

环庚三烯(544-25-2)核磁图(13CNMR)

产品名称:环庚三烯

CAS:544-25-2

分子式:C7H8

分子量: 92.14

InChI:InChI=1S/C7H8/c1-2-4-6-7-5-3-1/h1-6H,7H2

InChIKey: CHVJITGCYZJHLR-UHFFFAOYSA-N

Smiles:C1CC=CC=CC=1

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    Mass

    MS-NW-0968          
    cycloheptatriene
    C7H8                (Mass of molecular ion:     92)
    

       Source Temperature: 280 °C
       Sample Temperature: 150 °C
       Reservoir, 75 eV
    

          27.0       3.5
          37.0       1.8
          38.0       4.0
          39.0      17.1
          40.0       2.7
          41.0       1.8
          43.0       1.3
          45.0       2.9
          45.5       1.2
          46.0       1.5
          50.0       4.0
          51.0       6.6
          52.0       2.3
          53.0       1.7
          61.0       1.9
          62.0       3.7
          63.0       8.3
          64.0       1.9
          65.0      19.7
          66.0       3.3
          77.0       1.9
          89.0       3.6
          90.0       1.1
          91.0     100.0
          92.0      47.5
          93.0       3.5
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C7 H8 0.05 ml : 0.5 ml CDCl3
    cycloheptatriene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 6.583 B 6.184 C 5.355 D 2.242

         Hz     ppm     Int.
    

       2642.70   6.613     51
       2641.36   6.610     34
       2641.11   6.609     34
       2634.89   6.593    382
       2634.16   6.592    541
       2633.42   6.590    375
       2632.32   6.587    411
       2631.59   6.585    654
       2630.62   6.583    636
       2629.76   6.581    378
       2628.66   6.578    374
       2627.93   6.576    537
       2627.20   6.574    349
       2619.38   6.555     46
       2479.00   6.203    305
       2478.64   6.203    306
       2476.07   6.196    355
       2472.78   6.188    271
       2472.41   6.187    277
       2469.73   6.180    320
       2467.16   6.174    328
       2466.31   6.172    351
       2463.50   6.165    289
       2151.12   5.383    232
       2145.02   5.368    383
       2144.29   5.366    446
       2143.55   5.364    284
       2142.33   5.361    244
       2141.72   5.359    205
       2137.45   5.349    262
       2135.38   5.344    408
       2134.89   5.342    351
       2128.66   5.327    211
       2128.05   5.325    182
        902.95   2.260    596
        899.41   2.251     95
        896.24   2.243   1000
        892.70   2.234     80
        889.40   2.226    582
        886.11   2.218     36
    

in CDCl3

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liquid film

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H ABSTRACTION WITH OH PRODUCED BY TI AND H2O2

X-RAY IRRAD. IN NAPHTHALENE

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