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网站主页CAS数据库列表 319-86-8更多图谱D-六六六(319-86-8)核磁图(13CNMR)

D-六六六

产品名称 D-六六六

CAS号319-86-8

分子式C6H6Cl6

分子量290.83

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  • Mass

    MS-NW-1365          
    delta-1,2,3,4,5,6-hexachlorocyclohexane
    C6H6Cl6             (Mass of molecular ion:    288)
    

       Source Temperature: 260 °C
       Sample Temperature: 180 °C
       Reservoir, 75 eV
    

          18.0       2.8
          26.0       3.3
          27.0       3.9
          28.0       2.4
          35.0       1.8
          36.0       5.2
          37.0       3.9
          37.5       1.8
          38.0       8.9
          39.0       8.3
          44.0       1.0
          47.0       1.5
          48.0       1.0
          49.0       7.6
          50.0      15.5
          51.0      25.9
          52.0       2.7
          55.0       3.5
          55.5       1.3
          56.0       3.2
          60.0       2.1
          61.0       9.5
          62.0       2.2
          63.0       3.6
          72.0       1.8
          73.0      16.7
          74.0       7.1
          75.0      16.8
          76.0       2.2
          77.0      14.8
          78.0       4.0
          83.0      23.2
          84.0       2.1
          85.0      20.1
          86.0       3.0
          87.0      13.2
          88.0       1.2
          89.0       3.1
          91.0       1.1
          95.0       1.7
          96.0       9.1
          97.0       2.5
          98.0       5.7
          99.0       5.5
         100.0       1.4
         101.0       1.7
         107.0       1.3
         109.0      74.2
         110.0       3.4
         111.0      55.2
         112.0      11.2
         113.0      11.3
         114.0       3.4
         119.0       1.1
         121.0      13.2
         122.0       6.6
         123.0       8.7
         124.0       4.2
         125.0       1.7
         131.0       1.7
         133.0       5.1
         134.0       3.0
         135.0       5.7
         136.0       2.0
         137.0       2.4
         143.0       7.5
         145.0      20.9
         146.0      18.8
         147.0      18.5
         148.0      12.3
         149.0       6.1
         150.0       2.3
         156.0      13.1
         157.0       6.1
         158.0      12.7
         159.0       5.5
         160.0       4.2
         161.0       1.8
         169.0       3.1
         171.0       2.9
         180.0       1.7
         181.0     100.0
         182.0       9.1
         183.0      96.5
         184.0       7.7
         185.0      31.0
         186.0       2.4
         187.0       3.4
         216.0      16.1
         217.0      75.5
         218.0      25.6
         219.0      96.3
         220.0      16.2
         221.0      46.3
         222.0       5.2
         223.0       9.9
         252.0       6.7
         254.0      10.8
         255.0       1.1
         256.0       7.1
         258.0       2.2
    

90 MHz in CDCl3

400 MHz in CDCl3

parameter in acetone-d6


  • 1H NMR 89.56 MHz
    C6 H6 Cl6 0.015 g : 0.5 ml CDCl3
    delta-1,2,3,4,5,6-hexachlorocyclohexane
    ChemicalStructure
        Assign.     Shift(ppm)
    A 4.67 B 4.33 C 4.16 D 3.94 J(A,C)=2.5HZ.

         Hz     ppm     Int.
    

        420.56   4.696    238
        418.00   4.668    664
        415.50   4.640    418
        402.00   4.489    165
        401.31   4.481    101
        392.56   4.384    408
        391.25   4.369    394
        390.38   4.359    196
        389.94   4.354    159
        381.94   4.265   1000
        378.00   4.221    145
        376.25   4.202    663
        375.31   4.191    229
        374.25   4.179    486
        373.81   4.174    668
        367.63   4.105     85
        367.25   4.101     93
        366.50   4.093    189
        365.94   4.086    140
        364.63   4.072    135
        363.75   4.062    181
        363.25   4.056    152
        360.75   4.029    208
        360.25   4.023    306
        352.56   3.937     71
        352.19   3.933     76
        351.38   3.924    152
        350.63   3.916    356
        348.50   3.892     84
        341.69   3.816     86
        341.25   3.811     96
        340.81   3.806     91
    


  • 1H NMR 399.65 MHz
    C6 H6 Cl6 0.029 g : 0.5 ml CDCl3
    delta-1,2,3,4,5,6-hexachlorocyclohexane
    ChemicalStructure
        Assign.     Shift(ppm)
    A 4.675 B 4.355 C 4.159 D 3.940 J(A,C)=2.8HZ. J(B,C)=10.9HZ. J(B,D)=10.3HZ.

         Hz     ppm     Int.
    

       1871.22   4.683    304
       1868.41   4.676    578
       1865.60   4.669    311
       1751.95   4.384    522
       1748.90   4.377     34
       1748.05   4.374     34
       1741.46   4.358   1000
       1735.96   4.344     39
       1730.96   4.332    762
       1679.81   4.204     34
       1677.12   4.197     35
       1668.58   4.176    964
       1665.77   4.169    916
       1662.84   4.161     52
       1662.11   4.159     45
       1657.71   4.148    776
       1654.91   4.141    751
       1586.79   3.971     42
       1584.23   3.965    462
       1578.13   3.949     30
       1573.97   3.939    662
       1563.72   3.913    352
    


  • 1H NMR 300 MHz
    C6 H6 Cl6 4 mol% in acetone-d6
    delta-1,2,3,4,5,6-hexachlorocyclohexane
    ChemicalStructure
        Parameter     ppm  Hz
    D(A) 5.019 D(B) 4.821 D(C) 4.409 D(D) 4.419 D(E) 4.409 D(F) 4.821 J(A,B) 2.83 J(A,C) -0.41 J(A,D) 0.20 J(A,E) -0.41 J(A,F) 2.83 J(B,C) 10.85 J(B,D) -0.21 J(B,E) -0.08 J(B,F) 0.10 J(C,D) 10.20 J(C,E) -0.21 J(C,F) -0.08 J(D,E) 10.20 J(D,F) -0.21 J(E,F) 10.85 HAYAMIZU,K. ET AL. TETRAHEDRON 27, 779 (1972)

         Hz     ppm     Int.
    

       1508.55   5.028    281
       1505.81   5.019    638
       1503.02   5.010    336
       1462.12   4.874     18
       1459.29   4.864     21
       1457.91   4.860     24
       1456.27   4.854     63
       1454.94   4.850     61
       1453.20   4.844    266
       1452.17   4.841    263
       1450.41   4.835    272
       1449.33   4.831    217
       1448.78   4.829    212
       1447.30   4.824    200
       1446.08   4.820    229
       1443.88   4.813    309
       1442.63   4.809    353
       1441.04   4.803    229
       1439.80   4.799    268
       1437.97   4.793     99
       1436.98   4.790     72
       1435.32   4.784     54
       1433.90   4.780     34
       1431.64   4.772     18
       1429.01   4.763     12
       1339.13   4.464     18
       1332.94   4.443    110
       1330.02   4.433    224
       1327.05   4.423   1000
       1325.92   4.420    697
       1324.57   4.415    674
       1321.30   4.404    346
       1319.80   4.399    575
       1316.89   4.390    116
       1314.70   4.382    150
       1313.30   4.378     60
       1307.69   4.359     22
       1306.41   4.355     23
    

in CDCl3



KBr disc



nujol mull



4880 A,200 M,powder