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706-31-0

1,5,9-环十二碳三烯(706-31-0)核磁图(1HNMR)

分子式:C12H18

分子量: 162.27

InChI:InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1-,9-7+,10-8+

InChIKey: ZOLLIQAKMYWTBR-RYMQXAEESA-N

Smiles:C1CCC=CCCC=CCCC=1 |c:3,t:7,11|

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    Mass

    MS-NW-0887          
    cis,trans,trans-1,5,9-cyclododecatriene
    C12H18              (Mass of molecular ion:    162)
    

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

          27.0      15.7
          28.0       6.5
          29.0       4.7
          38.0       1.0
          39.0      37.0
          40.0       4.1
          41.0      30.9
          42.0       1.7
          50.0       1.6
          51.0       5.4
          52.0       3.3
          53.0      13.8
          54.0     100.0
          55.0       8.8
          63.0       1.7
          65.0       8.3
          66.0      12.5
          67.0      52.3
          68.0       3.7
          77.0      11.9
          78.0       9.4
          79.0      59.0
          80.0      41.9
          81.0       7.7
          82.0       1.0
          91.0      21.5
          92.0      10.0
          93.0      38.1
          94.0      10.4
          95.0       6.1
          96.0       1.3
         105.0       9.4
         106.0       6.8
         107.0       6.0
         108.0       6.2
         119.0      18.6
         120.0      10.6
         121.0      10.3
         122.0       1.0
         133.0      20.5
         134.0      16.9
         135.0       2.1
         147.0       3.7
         161.0       1.3
         162.0       7.9
         163.0       1.2
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C12 H18 0.05 ml : 0.5 ml CDCl3
    cis,trans,trans-1,5,9-cyclododecatriene
    ChemicalStructure
        Assign.     Shift(ppm)
    A 5.306 B *1 5.208 C *1 5.070 D *2 2.10 E *2 2.06 F *2 2.02

         Hz     ppm     Int.
    

       2136.35   5.346     48
       2125.37   5.319    294
       2120.61   5.307    395
       2115.60   5.294    293
       2104.61   5.267     56
       2098.02   5.250    115
       2094.73   5.242     49
       2090.82   5.232    203
       2083.01   5.213    226
       2075.56   5.194    326
       2068.60   5.177    184
       2036.74   5.097    156
       2032.59   5.086    252
       2030.64   5.082    194
       2028.08   5.075    149
       2021.73   5.059    109
       2017.21   5.048    155
       2012.94   5.037     93
        840.58   2.104    434
        809.33   2.026   1000
        806.15   2.018    814
        802.86   2.009    961
    

in CDCl3

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liquid film

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4880 A,200 M,liquid

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