53-41-8

雄酮(53-41-8)質(zhì)譜(MS)

產(chǎn)品名稱:雄酮

分子式:C19H30O2

分子量: 290.44

InChI:InChI=1/C19H30O2/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/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/s3

InChIKey: QGXBDMJGAMFCBF-SNMREENENA-N

Smiles:[C@@]12([H])CC[C@@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(CC[C@@]21[H])=O |&1:0,4,7,11,13,17,22,r|

Mass

MS-NW-8754          
androsterone
C19H30O2            (Mass of molecular ion:    290)

   Source Temperature: 190 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      17.0       1.3
      18.0       7.0
      27.0       1.8
      28.0       1.5
      29.0       4.9
      39.0       2.9
      41.0      16.7
      42.0       1.3
      43.0       6.7
      53.0       5.8
      54.0       1.8
      55.0      18.2
      56.0       1.3
      57.0       4.3
      65.0       2.9
      66.0       1.5
      67.0      21.1
      68.0       4.2
      69.0       6.3
      70.0       1.1
      71.0       1.3
      77.0       8.1
      78.0       2.1
      79.0      19.7
      80.0       5.0
      81.0      19.4
      82.0       4.4
      83.0       3.9
      91.0      16.8
      92.0       4.4
      93.0      22.1
      94.0      11.6
      95.0      15.3
      96.0       3.8
      97.0      17.0
      98.0       1.7
     101.0       1.1
     104.0       1.0
     105.0      14.6
     106.0      10.6
     107.0      33.7
     108.0      38.3
     109.0      15.2
     110.0      12.9
     111.0       3.9
     115.0       2.6
     117.0       3.1
     118.0       2.3
     119.0      10.4
     120.0      10.1
     121.0      12.7
     122.0      12.9
     123.0       8.0
     124.0      18.4
     125.0       3.4
     129.0       1.4
     131.0       6.0
     132.0       2.4
     133.0       9.5
     134.0       6.9
     135.0       7.6
     136.0       6.6
     137.0       3.9
     138.0       2.2
     143.0       1.9
     144.0       1.9
     145.0       8.6
     146.0       6.7
     147.0      18.9
     148.0      11.1
     149.0       8.7
     150.0       3.4
     151.0       6.6
     152.0       1.7
     157.0       1.9
     158.0       1.9
     159.0       6.2
     160.0       5.1
     161.0       9.4
     162.0       4.4
     163.0       3.5
     164.0      10.9
     165.0      11.9
     166.0       3.9
     171.0       1.7
     172.0       1.2
     173.0       5.5
     174.0       3.5
     175.0       4.2
     176.0       4.6
     177.0       2.6
     178.0       1.8
     185.0       1.4
     186.0       1.1
     187.0       3.5
     188.0       2.0
     189.0       2.5
     190.0       9.7
     191.0       3.3
     194.0       1.0
     197.0       1.2
     199.0       2.6
     200.0       1.3
     201.0       9.9
     202.0       3.2
     203.0       1.7
     204.0       1.0
     213.0      12.4
     214.0       3.1
     215.0      12.8
     216.0      12.5
     217.0       5.3
     218.0       8.0
     219.0       7.0
     220.0       1.5
     228.0       6.2
     229.0       5.1
     230.0       3.3
     231.0       7.5
     232.0       2.3
     233.0       6.5
     234.0       7.0
     235.0       1.2
     239.0      10.8
     240.0       2.2
     241.0       1.5
     243.0       1.0
     244.0       2.6
     246.0      27.9
     247.0       6.6
     248.0       3.2
     254.0       7.1
     255.0       2.3
     256.0       3.2
     257.0      19.7
     258.0       4.0
     262.0       1.0
     272.0      24.4
     273.0       5.5
     274.0       2.0
     275.0      13.9
     276.0       2.8
     288.0       2.1
     290.0     100.0
     291.0      20.6
     292.0       2.6

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₉ H₃₀ O₂	0.027 g : 0.5 ml CDCl₃
androsterone

    Assign.     Shift(ppm)

      A             4.053
      B             2.431
      C             2.069
      D             1.94
      E             1.80
      F             1.66
      J          1.56 to 1.48
      K             1.46
      L             1.33
      M          1.31 to 1.23
      N             1.22
      P             1.022
      Q             0.861
      R             0.84
      S             0.808
     
     ASSIGNED BY H-H AND C-H COSY.
     J(B,C)=-19.3HZ
     J(C,D)=9.0HZ
     J(D,J)=-12.3HZ
     J(D,M)=5.7HZ
     J(B,D)=0.9HZ
     J(B,J)=9.0HZ

     Hz     ppm     Int.

   1622.68   4.061     74
   1619.87   4.054    106
   1617.31   4.047     72
    987.55   2.472     45
    986.69   2.469     47
    978.64   2.449     53
    977.78   2.447     51
    968.26   2.423     59
    967.41   2.421     63
    959.35   2.401     65
    958.74   2.399     62
    845.58   2.116     43
    836.55   2.094    102
    827.39   2.071     68
    826.42   2.068     48
    817.38   2.046     79
    808.35   2.023     52
    724.49   1.813    105
    721.56   1.806     90
    718.99   1.800     45
    715.33   1.790     63
    712.77   1.784    106
    709.72   1.776     76
    678.96   1.699     72
    677.25   1.695     62
    676.03   1.692     74
    674.80   1.689     60
    672.97   1.684     52
    671.51   1.681     56
    666.50   1.668     88
    663.82   1.662     71
    663.57   1.661     71
    662.60   1.658     77
    661.50   1.656     70
    659.30   1.650     71
    657.35   1.645     82
    654.54   1.638     77
    652.22   1.632     74
    649.66   1.626     41
    647.83   1.621     41
    639.89   1.602     62
    638.31   1.598     56
    635.25   1.590     73
    631.71   1.581     49
    629.15   1.575     68
    627.56   1.571     69
    624.51   1.563     98
    621.09   1.555     82
    619.26   1.550    120
    617.31   1.545    117
    613.89   1.537     81
    610.47   1.528     84
    606.45   1.518    143
    603.52   1.511    117
    601.56   1.506     62
    598.02   1.497    124
    594.48   1.488     91
    593.63   1.486     93
    590.82   1.479     83
    588.87   1.474     62
    585.45   1.465    103
    582.28   1.457     68
    580.81   1.454     62
    577.88   1.446     50
    576.66   1.443     45
    567.99   1.422     79
    565.55   1.416     73
    554.69   1.388     45
    552.12   1.382     41
    547.97   1.372     47
    543.09   1.359     45
    534.30   1.337     71
    530.03   1.327     69
    526.25   1.317     66
    520.63   1.303    124
    517.21   1.295     85
    515.75   1.291     95
    513.55   1.285     79
    507.81   1.271    175
    506.10   1.267    172
    504.39   1.263    143
    502.81   1.259    154
    498.66   1.248     93
    496.70   1.243    124
    493.53   1.235     85
    492.19   1.232     81
    480.83   1.204     44
    415.77   1.041     52
    410.52   1.028     45
    403.44   1.010     48
    344.12   0.862   1000
    338.62   0.848     45
    337.40   0.845     43
    337.16   0.844     43
    334.23   0.837     76
    322.88   0.808    919

in CDCl3