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897-06-3

1,4-雄烯二酮(897-06-3)核磁图(1HNMR)

产品名称:1,4-雄烯二酮

CAS:897-06-3

分子式:C19H24O2

分子量: 284.39

InChI:InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

InChIKey: LUJVUUWNAPIQQI-QAGGRKNESA-N

Smiles:C1(=O)C=C2[C@](C)(C=C1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)C(=O)CC3)CC2

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    Mass

    MS-NW-2330          
    1,4-androstadiene-3,17-dione
    C19H24O2            (Mass of molecular ion:    284)
    

       Source Temperature: 200 °C
       Sample Temperature: 130 °C
       Direct, 75 eV
    

          27.0       2.5
          29.0       1.9
          39.0       3.6
          41.0       7.0
          51.0       1.4
          53.0       3.1
          55.0       3.9
          65.0       2.4
          67.0       3.8
          77.0       4.7
          78.0       1.4
          79.0       6.3
          80.0       1.0
          81.0       2.9
          91.0      10.6
          92.0       3.2
          93.0       7.0
          94.0       1.9
          95.0       1.6
          97.0       1.3
         105.0       5.1
         106.0       1.5
         107.0       6.7
         108.0       6.7
         109.0       2.6
         115.0       1.7
         117.0       1.8
         119.0       3.1
         120.0       2.0
         121.0      12.5
         122.0     100.0
         123.0       9.4
         128.0       1.2
         129.0       1.3
         131.0       2.4
         132.0       1.0
         133.0       2.1
         134.0       5.6
         135.0       5.4
         136.0       1.0
         143.0       1.0
         145.0       3.7
         146.0       1.2
         147.0       2.8
         149.0       3.8
         150.0       4.8
         158.0       1.3
         159.0      11.9
         160.0       2.9
         161.0       1.0
         163.0       3.3
         171.0       1.1
         173.0       1.1
         199.0       1.0
         227.0       1.0
         266.0       1.1
         284.0       9.9
         285.0       2.2
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C19 H24 O2 0.046 g : 0.5 ml CDCl3
    1,4-androstadiene-3,17-dione
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.050 B 6.236 C 6.08 D 2.81 to 0.74 E 1.266 F 0.950

         Hz     ppm     Int.
    

        637.19   7.115    126
        627.00   7.001    164
        564.06   6.299    108
        562.19   6.278    134
        554.00   6.186     72
        552.06   6.165    119
        545.44   6.091    112
        544.88   6.084    116
        543.75   6.072     86
        228.31   2.550     36
        227.81   2.544     35
        224.31   2.505     42
        223.06   2.491     34
        221.56   2.474     50
        219.13   2.447    121
        217.13   2.425     47
        215.69   2.409     93
        215.13   2.403     92
        211.38   2.361     58
        208.31   2.326     32
        207.38   2.316     36
        196.00   2.189     79
        191.50   2.139     34
        187.94   2.099     91
        183.75   2.052     51
        182.38   2.037     50
        180.50   2.016     59
        180.13   2.012     59
        178.50   1.994     76
        178.00   1.988     75
        176.81   1.975     92
        175.19   1.957     80
        174.81   1.952     80
        172.25   1.924    121
        167.75   1.874     96
        164.13   1.833     95
        162.69   1.817    126
        159.75   1.784    118
        158.00   1.765     71
        155.81   1.740     54
        154.13   1.721     60
        151.13   1.688     38
        148.25   1.656     51
        146.38   1.635     34
        144.94   1.619     44
        144.81   1.617     44
        142.38   1.590     56
        140.13   1.565     35
        132.63   1.481     31
        128.81   1.439     32
        125.31   1.400     46
        124.88   1.395     46
        123.50   1.379     43
        123.00   1.374     42
        120.88   1.350     54
        118.00   1.318     32
        113.38   1.266   1000
        106.81   1.193     55
        105.50   1.178     47
        103.38   1.155     66
        101.00   1.128     55
         99.69   1.114     49
         99.38   1.110     49
         97.75   1.092     56
         97.38   1.088     56
         91.63   1.024     40
         85.13   0.951    718
    

in CDCl3

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CCl4 solution

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KBr disc

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nujol mull

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