68-22-4

炔諾酮(68-22-4)核磁圖(¹HNMR)

產(chǎn)品名稱:炔諾酮

分子式:C20H26O2

分子量: 298.43

InChI:InChI=1/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/s3

InChIKey: VIKNJXKGJWUCNN-SBVYDUMINA-N

Smiles:C[C@]12CC[C@]3([H])[C@@]4([H])CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@@]2(O)C#C |&1:1,4,6,16,18,22,r|

Mass

MS-IW-3439          
17alpha-ethynyl-19-nortestosterone
C20H26O2            (Mass of molecular ion:    298)

   Source Temperature: 160 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      18.0       2.0
      26.0       1.0
      27.0       4.2
      28.0       1.0
      29.0       3.6
      39.0       9.9
      40.0       2.7
      41.0      19.2
      42.0       1.4
      43.0       5.7
      51.0       3.5
      52.0       2.3
      53.0      15.3
      54.0       2.3
      55.0      15.6
      57.0       1.3
      63.0       1.4
      64.0       1.1
      65.0       8.9
      66.0       3.3
      67.0      18.8
      68.0       6.7
      69.0       4.3
      71.0       1.0
      77.0      22.7
      78.0       6.7
      79.0      28.4
      80.0       7.1
      81.0      16.6
      82.0       2.8
      83.0       4.7
      89.0       1.2
      91.0      35.9
      92.0       8.0
      93.0      18.7
      94.0       6.1
      95.0      12.0
      96.0       3.6
      97.0       9.3
      98.0       1.0
     103.0       4.3
     104.0       3.9
     105.0      22.7
     106.0       8.0
     107.0      21.6
     108.0      12.1
     109.0      16.6
     110.0      37.7
     111.0       5.4
     115.0       7.1
     116.0       3.0
     117.0      12.8
     118.0       5.7
     119.0      16.9
     120.0      14.7
     121.0      21.4
     122.0      15.6
     123.0      11.5
     124.0       8.1
     125.0       1.3
     127.0       1.7
     128.0       5.1
     129.0       7.9
     130.0       3.6
     131.0      11.1
     132.0       6.0
     133.0      13.4
     134.0      11.9
     135.0      21.6
     136.0       5.8
     137.0       5.7
     138.0       1.4
     141.0       3.5
     142.0       2.9
     143.0       5.9
     144.0       3.9
     145.0      11.9
     146.0       8.1
     147.0      19.4
     148.0      10.7
     149.0       9.7
     150.0       3.3
     151.0       1.6
     152.0       1.1
     153.0       1.2
     155.0       4.3
     156.0       2.7
     157.0       6.4
     158.0       6.3
     159.0      13.1
     160.0      22.6
     161.0      15.7
     162.0      26.0
     163.0       7.4
     164.0       2.1
     165.0       1.4
     167.0       1.4
     168.0       1.0
     169.0       3.6
     170.0       5.5
     171.0       7.9
     172.0       5.8
     173.0      16.7
     174.0       9.5
     175.0      14.4
     176.0       4.9
     177.0       4.2
     178.0       2.7
     179.0       1.2
     181.0       1.7
     182.0       1.2
     183.0       3.5
     184.0       2.8
     185.0       4.7
     186.0       7.6
     187.0      10.0
     188.0      11.6
     189.0      14.5
     190.0       4.1
     191.0       1.6
     195.0       2.6
     196.0       1.6
     197.0       5.3
     198.0       3.3
     199.0       6.6
     200.0       4.2
     201.0       7.0
     202.0       5.4
     203.0       2.4
     209.0       2.1
     210.0       2.4
     211.0       3.2
     212.0       6.1
     213.0      14.8
     214.0       6.3
     215.0      29.7
     216.0       7.2
     217.0       7.3
     218.0       3.6
     223.0       3.1
     224.0       2.3
     225.0       2.2
     226.0       4.2
     227.0       3.5
     228.0      14.0
     229.0       4.5
     230.0       9.8
     231.0      59.1
     232.0      10.4
     233.0       1.2
     237.0       2.3
     238.0       2.8
     239.0       1.8
     240.0       1.0
     241.0       6.3
     242.0       3.0
     243.0       2.0
     244.0       2.7
     251.0       1.9
     252.0       3.0
     253.0       1.0
     254.0       1.9
     255.0       3.7
     256.0       4.8
     257.0       1.6
     265.0       3.4
     269.0       5.1
     270.0      10.2
     271.0       2.2
     272.0      12.1
     273.0       2.4
     280.0       4.7
     281.0       1.6
     283.0       6.2
     284.0       1.3
     298.0     100.0
     299.0      22.3
     300.0       3.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₀ H₂₆ O₂	0.038 g : 0.5 ml CDCl₃
17alpha-ethynyl-19-nortestosterone

    Assign.     Shift(ppm)

      A             5.840
      B             2.577
      C             2.480
      D             2.42
      E          2.33 to 2.24
      F             2.104
      G             2.007
      J             1.924
      K             1.842
      L             1.75
      M             1.70
      N             1.65
      P             1.56
      Q             1.53
      R             1.36
      S             1.288
      T             1.095
      U             0.914
      V             0.91
     
     ASSIGNED BY H-H AND C-H COSY.

     Hz     ppm     Int.

   2334.11   5.841    195
   1030.15   2.578    469
   1000.12   2.503     61
    999.51   2.501     62
    988.04   2.473     70
    985.60   2.467     88
    984.74   2.465     87
    984.38   2.464     87
    982.18   2.458     77
    975.95   2.443     70
    964.11   2.413     66
    959.47   2.401     73
    958.37   2.399     71
    958.01   2.398     70
    957.64   2.397     70
    956.91   2.395     70
    935.06   2.340     86
    933.47   2.336     73
    929.44   2.326    118
    924.93   2.315    165
    921.39   2.306    189
    919.68   2.302    217
    916.26   2.293    142
    915.89   2.292    142
    909.67   2.277    221
    905.64   2.267    229
    894.17   2.238     76
    889.28   2.226     54
    842.77   2.109     63
    842.29   2.108     62
    841.19   2.105     59
    840.82   2.104     59
    840.33   2.103     59
    839.84   2.102     59
    839.11   2.100     59
    813.72   2.037     55
    805.66   2.016     70
    803.96   2.012     65
    801.76   2.007     74
    800.17   2.003     59
    777.59   1.946     58
    774.54   1.939     60
    763.79   1.912     63
    760.99   1.905     63
    745.00   1.865     53
    744.75   1.864     53
    742.19   1.858     60
    739.62   1.851     53
    731.93   1.832     59
    729.49   1.826     63
    726.68   1.819     53
    700.32   1.753     99
    696.53   1.743    100
    692.02   1.732     71
    690.19   1.727     65
    687.38   1.720    109
    682.86   1.709    101
    667.48   1.671     73
    664.55   1.663     91
    663.45   1.661     96
    660.64   1.654     74
    651.73   1.631     56
    650.88   1.629     54
    650.51   1.628     54
    632.08   1.582     76
    629.39   1.575     68
    628.54   1.573     65
    627.69   1.571     70
    622.19   1.557     85
    618.16   1.547    129
    610.84   1.529     85
    606.69   1.519     75
    599.24   1.500     59
    564.45   1.413     57
    552.73   1.384    133
    547.12   1.369     94
    540.77   1.354    112
    535.03   1.339     74
    531.37   1.330     60
    528.56   1.323     57
    518.07   1.297     60
    514.65   1.288     54
    514.04   1.287     55
    505.74   1.266     57
    501.34   1.255     56
    444.46   1.113     58
    440.80   1.103     54
    375.00   0.939     59
    374.63   0.938     59
    373.41   0.935     54
    365.36   0.915   1000
    356.93   0.894     79
    354.74   0.888     64
    353.88   0.886     67
    353.52   0.885     68
    353.15   0.884     67

KBr disc