434-03-7

炔孕酮(434-03-7)核磁图(¹HNMR)

分子式:C21H28O2

分子量: 312.45

InChI:InChI=1/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/s3

InChIKey: CHNXZKVNWQUJIB-FKWJPFIENA-N

Smiles:[C@@]12([H])CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CCC(=O)C=C3CC[C@@]21[H] |&1:0,4,8,12,14,24,r|

¹HNMR

IR1

Raman

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₁ H₂₈ O₂	saturated in CDCl₃
17beta-hydroxy-17alpha-pregn-4-en-20-yn-3-one

    Assign.     Shift(ppm)

      A             5.733
      B             2.576
      C             2.43
      D             2.39
      E             2.36
      F     *1      2.31
      G             2.28
      J             2.05
      K     *1      2.01
      L             1.852
      M             1.73
      N     *2      1.70
      P             1.66
      Q          1.75 to 1.63
      R             1.61
      S             1.59
      T             1.49
      U             1.43
      V     *2      1.36
      W             1.201
      X             1.06
      Y             0.98
      Z             0.898
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   2293.82   5.740    157
   2293.58   5.739    157
   2292.72   5.737    159
   2292.36   5.736    160
   2291.75   5.735    162
   1030.03   2.578    667
    974.12   2.438     86
    969.12   2.425     86
    959.84   2.402    124
    954.96   2.390    127
    953.13   2.385     69
    952.76   2.384     66
    952.27   2.383     65
    951.78   2.382     62
    949.22   2.376     69
    948.36   2.373     79
    947.27   2.371     95
    946.53   2.369    104
    944.09   2.363     80
    943.24   2.361     74
    935.67   2.342     63
    930.18   2.328     67
    929.93   2.327     67
    925.90   2.317     70
    921.75   2.307     95
    920.41   2.304    124
    918.58   2.299     81
    916.14   2.293    115
    911.99   2.282     66
    906.49   2.269     75
    905.76   2.267     59
    825.56   2.066     52
    817.14   2.045     60
    815.43   2.041     69
    813.11   2.035     80
    812.38   2.033     79
    810.30   2.028     62
    807.01   2.020     54
    805.30   2.016     68
    801.39   2.006     66
    799.32   2.001     57
    705.69   1.766     55
    705.08   1.765     59
    700.07   1.752     86
    695.56   1.741     58
    694.82   1.739     59
    694.21   1.738     55
    691.04   1.730    129
    686.40   1.718    143
    683.84   1.712     58
    683.47   1.711     57
    678.10   1.697     84
    675.42   1.691    133
    674.07   1.687    101
    672.36   1.683     82
    669.92   1.677     67
    667.60   1.671     67
    666.75   1.669     64
    664.92   1.664    117
    663.33   1.660     67
    663.09   1.660     67
    661.87   1.657     80
    660.77   1.654     87
    659.67   1.651    101
    656.86   1.644     63
    656.37   1.643     62
    654.42   1.638     86
    651.73   1.631     55
    650.27   1.628     63
    642.21   1.607    698
    640.26   1.603     72
    639.89   1.602     69
    636.23   1.592     53
    628.78   1.574     81
    625.49   1.566     56
    625.00   1.564     52
    610.47   1.528     57
    598.63   1.498     79
    591.67   1.481     88
    588.26   1.472     63
    580.81   1.454     82
    580.20   1.452     70
    576.05   1.442     57
    563.11   1.410     81
    551.39   1.380     82
    545.78   1.366     73
    539.55   1.351     59
    534.18   1.337     56
    480.83   1.204    937
    406.86   1.019     60
    402.71   1.008     64
    392.46   0.983     56
    392.09   0.982     57
    359.62   0.900    979
    359.13   0.899   1000

KBr disc