51-98-9

炔诺酮醋酸酯(51-98-9)红外图谱(IR1)

分子式:C22H28O3

分子量: 340.46

InChI:InChI=1/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/s3

InChIKey: IMONTRJLAWHYGT-SEOHMKELNA-N

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

¹HNMR

IR1

Raman

400 MHz in CDCl3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₂ H₂₈ O₃	0.057 g : 0.5 ml CDCl₃
17alpha-ethynyl-19-nortestosterone acetate

    Assign.     Shift(ppm)

      A             5.833
      B     *1      2.751
      C             2.613
      D             2.489
      E             2.414
      F             2.29
      G             2.28
      J             2.11
      K             2.050
      L     *1      2.04
      M             1.93
      N             1.86
      P             1.85
      Q     *2      1.77
      R             1.74
      S             1.57
      T     *2      1.37
      U             1.280
      V             1.123
      W             0.935
      X             0.935
     
     ASSIGNED BY H-H COSY.

     Hz     ppm     Int.

   2331.30   5.834     92
   1100.22   2.753     34
   1099.37   2.751     33
   1094.36   2.739     32
   1044.31   2.614    396
    989.38   2.476     34
    988.04   2.473     33
    974.49   2.439     31
    957.52   2.396     34
    925.42   2.316     47
    919.43   2.301     64
    916.63   2.294     33
    912.35   2.283     58
    909.42   2.276     68
    906.98   2.270     78
    904.79   2.264     39
    893.80   2.237     35
    831.18   2.080     47
    827.64   2.071     41
    819.21   2.050   1000
    815.67   2.041     51
    812.99   2.035     34
    760.38   1.903     30
    747.07   1.870     56
    744.87   1.864     41
    742.19   1.858     46
    734.25   1.838     46
    732.06   1.832     39
    729.25   1.825     41
    705.08   1.765     49
    702.88   1.759     56
    701.42   1.756     49
    698.61   1.749     36
    635.99   1.592     37
    631.10   1.580     42
    630.74   1.579     42
    626.34   1.568     31
    622.19   1.557     51
    618.53   1.548     35
    561.28   1.405     34
    559.94   1.402     32
    555.42   1.390     48
    549.44   1.375     63
    546.26   1.367     31
    543.33   1.360     37
    537.35   1.345     38
    373.78   0.936    518

¹H NMR	399.65 MHz
C₂₂ H₂₈ O₃	0.033 g : 0.5 ml DMSO-d₆
17alpha-ethynyl-19-nortestosterone acetate

    Assign.     Shift(ppm)

      A             5.730
      B             3.534
      C     *1      2.549
      D             2.434
      E             2.27
      F          2.24 to 2.16
      G     *1      2.00
      J             1.986
      K             1.852
      L             1.77
      M             1.75
      N     *2      1.66
      P             1.62
      Q          1.50 to 1.40
      R     *2      1.34
      S             1.250
      T             1.000
      U             0.892
      V             0.800
     
     ASSIGNED BY H-H AND C-H COSY.

     Hz     ppm     Int.

   2290.04   5.731    141
   1412.48   3.535    489
   1026.12   2.568     32
   1020.87   2.555     45
   1015.63   2.542     37
   1010.86   2.530     35
   1008.79   2.525     33
    980.83   2.455     33
    967.04   2.420     48
    911.01   2.280     34
    906.01   2.268     36
    896.12   2.243     78
    892.46   2.234    116
    885.38   2.216    157
    882.69   2.209     98
    879.64   2.202     58
    871.95   2.182     84
    863.16   2.160     30
    806.15   2.018     39
    802.86   2.009     55
    799.56   2.001     49
    793.95   1.987   1000
    746.09   1.867     31
    735.35   1.840     33
    732.79   1.834     33
    717.04   1.795     44
    715.58   1.791     43
    712.65   1.784     42
    704.10   1.762     71
    699.95   1.752     61
    690.92   1.729     32
    665.04   1.665     33
    659.30   1.650     34
    652.47   1.633     62
    652.10   1.632     61
    649.17   1.625     47
    639.77   1.601     33
    639.28   1.600     33
    590.21   1.477     33
    585.69   1.466     31
    582.15   1.457     39
    579.47   1.450     58
    573.00   1.434     58
    567.99   1.422     73
    564.21   1.412     74
    556.76   1.394     38
    554.20   1.387     39
    541.99   1.357     31
    508.67   1.273     30
    356.93   0.894    628

KBr disc