58-18-4

甲睪酮(58-18-4)質(zhì)譜(MS)

產(chǎn)品名稱:甲睪酮

分子式:C20H30O2

分子量: 302.46

InChI:InChI=1/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/s3

InChIKey: GCKMFJBGXUYNAG-FCUXHWBUNA-N

Smiles:C[C@]12CCC(=O)C=C1CC[C@@]1([H])[C@]3([H])CC[C@@](O)(C)[C@@]3(C)CC[C@]21[H] |&1:1,10,12,16,19,23,r|

Mass

MS-NW-2476          
17alpha-methyltestosterone
C20H30O2            (Mass of molecular ion:    302)

   Source Temperature: 210 °C
   Sample Temperature: 210 °C
   Direct, 75 eV

      15.0       2.6
      17.0       5.3
      18.0      26.5
      27.0      14.8
      28.0       8.7
      29.0      18.8
      31.0       1.3
      39.0      21.8
      40.0       4.4
      41.0      51.2
      42.0       2.7
      43.0      70.1
      44.0       1.8
      45.0       2.9
      50.0       1.1
      51.0       6.2
      52.0       4.0
      53.0      21.8
      54.0       3.5
      55.0      37.1
      56.0       2.1
      57.0       6.9
      58.0       9.5
      59.0       2.3
      63.0       2.7
      64.0       1.4
      65.0      13.4
      66.0       5.2
      67.0      33.2
      68.0       5.1
      69.0      10.7
      71.0      41.2
      72.0       9.1
      76.0       1.1
      77.0      34.6
      78.0       8.9
      79.0      51.5
      80.0       7.8
      81.0      31.9
      82.0       4.2
      83.0       7.6
      84.0       1.3
      85.0       4.6
      86.0       1.0
      87.0       1.2
      89.0       1.5
      91.0      58.5
      92.0      11.1
      93.0      46.6
      94.0      13.4
      95.0      37.6
      96.0       6.7
      97.0      12.7
      98.0       1.7
      99.0       3.1
     102.0       1.2
     103.0       4.9
     104.0       5.4
     105.0      47.5
     106.0      15.5
     107.0      51.0
     108.0      26.6
     109.0      31.7
     110.0       6.3
     111.0      11.4
     112.0       1.4
     113.0       3.6
     115.0       7.9
     116.0       3.6
     117.0      13.4
     118.0       7.2
     119.0      33.8
     120.0      22.1
     120.5       3.1
     121.0      48.0
     122.0      44.1
     123.0      37.6
     124.0     100.0
     125.0      12.8
     126.0       1.2
     127.0       1.9
     128.0       6.1
     129.0       8.0
     130.0       4.4
     131.0      18.4
     132.0       8.6
     133.0      29.2
     134.0      18.4
     135.0      20.4
     136.0      13.4
     137.0      23.0
     138.0       6.8
     139.0       1.2
     141.0       3.9
     142.0       3.0
     143.0      10.2
     144.0       6.0
     145.0      28.6
     146.0      11.6
     147.0      33.5
     148.0      24.7
     149.0      26.5
     150.0       6.3
     151.0       3.2
     152.0       1.3
     153.0       1.4
     154.0       1.1
     155.0       4.0
     156.0       5.0
     157.0      10.0
     158.0      13.2
     159.0      20.5
     160.0      25.0
     161.0      47.0
     162.0      14.5
     163.0      14.2
     164.0       2.5
     165.0       3.7
     166.0       1.8
     167.0       1.4
     168.0       1.0
     169.0       3.4
     170.0       3.0
     171.0       9.8
     172.0       5.5
     173.0      13.3
     174.0      11.1
     175.0      11.2
     176.0       6.9
     177.0       4.4
     178.0       4.0
     179.0      15.2
     180.0       2.7
     181.0       2.0
     183.0       2.8
     184.0       3.1
     185.0       7.9
     186.0       4.8
     187.0      14.2
     188.0       5.2
     189.0      10.7
     190.0       4.0
     191.0       1.1
     195.0       2.3
     197.0       2.4
     198.0       3.0
     199.0      11.6
     200.0       6.8
     201.0       6.4
     202.0      20.1
     203.0       6.0
     204.0       2.3
     209.0       2.3
     210.0       1.4
     211.0       5.9
     212.0       1.9
     213.0       8.5
     214.0       3.2
     215.0       3.2
     216.0       2.4
     217.0       7.3
     218.0       1.5
     223.0       1.0
     224.0       1.1
     225.0       2.0
     226.0       4.4
     227.0      10.7
     228.0       5.2
     229.0      20.0
     230.0       4.3
     231.0       5.2
     232.0       6.1
     233.0       1.2
     240.0       4.9
     241.0       4.6
     242.0      11.0
     243.0       2.8
     244.0       6.2
     245.0      16.5
     246.0       3.3
     251.0       4.0
     256.0       1.4
     260.0       5.6
     261.0       1.2
     266.0       7.0
     267.0       3.2
     269.0      29.2
     270.0       6.3
     282.0       1.5
     284.0      17.4
     285.0       4.0
     287.0       3.9
     302.0      38.6
     303.0       8.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₀ H₃₀ O₂	0.051 g : 0.5 ml CDCl₃
17alpha-methyltestosterone

    Assign.     Shift(ppm)

      A             5.732
      B             2.427
      C             2.396
      D             2.348
      E             2.280
      F             2.038
      G             1.859
      J             1.842
      K             1.758
      L             1.702
      M             1.621
      N             1.612
      O             1.609
      P             1.551
      Q             1.447
      R             1.314
      S             1.303
      T             1.217
      U             1.206
      V             1.201
      W             1.011
      X             0.920
      Y             0.909
      Z             1.6
     
     assigned by 600MHz spectrum and C-H and H-H COSY,NOESY and LAOCN program.
     K.HAYAMIZU ET AL,MAGN.RESON.CHEM.,28,250 (1990).

     Hz     ppm     Int.

   2292.11   5.736    167
   2291.14   5.733    172
   2290.41   5.732    170
    975.22   2.441     52
    972.66   2.434     84
    971.19   2.431     48
    970.34   2.428     54
    969.36   2.426     45
    967.65   2.422     84
    961.91   2.407     56
    960.08   2.403     60
    958.37   2.399    112
    956.67   2.394     65
    954.71   2.389     66
    953.37   2.386     95
    948.24   2.373     92
    946.04   2.368     96
    945.07   2.365     83
    944.09   2.363     87
    943.24   2.361     94
    940.92   2.355     95
    921.39   2.306     57
    919.07   2.300     66
    917.24   2.296     67
    914.67   2.289     59
    825.32   2.066     54
    822.02   2.057     62
    820.31   2.053     57
    817.14   2.045     50
    811.89   2.032     63
    808.72   2.024     68
    806.88   2.019     59
    803.71   2.012     47
    755.62   1.891     49
    752.20   1.883     61
    750.37   1.878     55
    750.12   1.877     55
    747.68   1.871     44
    746.83   1.869     45
    744.26   1.863     63
    742.80   1.859     70
    740.36   1.853     86
    739.50   1.851     83
    737.55   1.846     85
    731.32   1.830     44
    730.10   1.827     51
    726.20   1.818     45
    713.13   1.785     58
    707.03   1.770     70
    703.74   1.761     86
    699.22   1.750     48
    697.51   1.746     92
    694.82   1.739     52
    693.12   1.735     51
    689.82   1.727     89
    683.59   1.711     63
    681.03   1.705     73
    676.15   1.692     71
    667.11   1.670     51
    662.23   1.658     71
    658.81   1.649     78
    655.15   1.640     79
    651.49   1.631    133
    647.95   1.622    114
    647.22   1.620    114
    642.58   1.608     99
    639.65   1.601    126
    638.55   1.598    128
    637.45   1.596    123
    634.40   1.588     75
    632.45   1.583     84
    629.15   1.575     98
    626.22   1.567     80
    620.48   1.553     60
    616.94   1.544     70
    614.01   1.537     55
    586.67   1.468     59
    583.01   1.459     47
    573.97   1.437     60
    570.43   1.428     52
    534.18   1.337    106
    528.08   1.322     87
    522.09   1.307    121
    515.99   1.292     99
    510.13   1.277     53
    504.15   1.262     61
    493.16   1.234    103
    486.21   1.217    854
    482.06   1.207   1000
    475.46   1.190     74
    474.00   1.187     59
    470.58   1.178     44
    380.74   0.953     56
    376.59   0.943     59
    368.77   0.923     87
    363.28   0.909    976
    357.91   0.896     55
    353.52   0.885     44

in CDCl3