56-47-3

醋酸去氧皮質(zhì)酮(56-47-3)紅外圖譜(IR1)

分子式:C23H32O4

分子量: 372.5

InChI:InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1

InChIKey: VPGRYOFKCNULNK-ACXQXYJUSA-N

Smiles:C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H](C(=O)COC(C)=O)CC3)CC2

Mass

MS-NW-2310          
21-acetoxy-4-pregnene-3,20-dione
C23H32O4            (Mass of molecular ion:    372)

   Source Temperature: 240 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       3.3
      17.0       1.0
      18.0       5.4
      27.0       3.9
      28.0       2.5
      29.0       5.0
      39.0       5.0
      41.0      16.1
      42.0       1.6
      43.0      61.3
      44.0       1.5
      45.0       2.2
      51.0       1.3
      52.0       1.0
      53.0       6.9
      54.0       1.0
      55.0      17.5
      56.0       1.0
      57.0       1.2
      60.0       1.8
      65.0       4.0
      66.0       1.6
      67.0      14.0
      68.0       1.9
      69.0       5.1
      71.0       1.1
      73.0       4.9
      77.0      11.3
      78.0       3.0
      79.0      18.4
      80.0       2.7
      81.0      17.6
      82.0       1.7
      83.0       3.5
      85.0       1.5
      86.0       1.0
      87.0       1.7
      91.0      18.7
      92.0       3.3
      93.0      16.9
      93.5       1.1
      94.0       4.3
      95.0      20.5
      96.0       2.2
      97.0       5.2
     100.0       1.1
     100.5       2.8
     101.0       2.4
     103.0       1.8
     104.0       1.2
     105.0      14.6
     106.0       3.0
     107.0      16.4
     108.0       2.9
     109.0      10.3
     110.0       1.4
     111.0       2.6
     115.0       2.5
     116.0       1.2
     117.0       4.8
     118.0       1.6
     119.0       9.8
     120.0       2.8
     121.0      15.2
     121.5       3.0
     122.0       5.0
     123.0      16.1
     124.0      14.1
     125.0       2.3
     128.0       1.8
     129.0       4.1
     130.0       1.4
     131.0       7.9
     132.0       2.3
     133.0      13.9
     134.0       4.2
     135.0      18.6
     135.5       1.7
     136.0       4.8
     137.0       7.3
     138.0       1.2
     139.0       1.0
     141.0       1.2
     142.0       1.2
     143.0       4.2
     144.0       1.4
     145.0      13.2
     146.0       3.3
     147.0      40.5
     148.0       6.2
     149.0      18.8
     150.0       2.6
     155.0       1.6
     157.0       6.3
     158.0       1.6
     159.0       8.6
     160.0       2.4
     161.0      17.6
     162.0       3.1
     163.0       6.6
     169.0       1.2
     171.0       5.8
     172.0       1.9
     173.0       6.4
     174.0       2.3
     175.0       9.6
     176.0       2.0
     177.0       2.4
     183.0       1.6
     185.0       2.7
     186.0       1.1
     187.0       4.2
     188.0       1.5
     189.0       4.3
     190.0       1.0
     191.0       1.1
     197.0       2.8
     199.0       1.7
     200.0       1.2
     201.0       2.7
     211.0       2.1
     213.0       3.1
     215.0       3.5
     225.0       2.1
     227.0       6.0
     228.0       1.8
     229.0      11.0
     230.0       2.3
     243.0       4.0
     244.0       4.4
     245.0       1.1
     253.0      39.4
     254.0       8.3
     255.0       2.0
     256.0       1.0
     257.0       1.1
     269.0       6.3
     270.0       3.5
     271.0      67.5
     272.0      15.0
     273.0       2.1
     297.0       2.4
     298.0       1.4
     299.0     100.0
     300.0      22.3
     301.0       3.0
     312.0      12.0
     313.0       2.9
     314.0       1.3
     330.0       1.4
     372.0       3.8
     373.0       1.0

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₂₃ H₃₂ O₄	0.049 g : 0.5 ml CDCl₃
21-acetoxy-4-pregnene-3,20-dione

    Assign.     Shift(ppm)

      A             5.73
      B             4.692
      C             4.544
      D          2.72 to 0.63
      E             2.163
      F             1.191
      G             0.711

     Hz     ppm     Int.

    512.63   5.724    101
    434.13   4.848     45
    417.31   4.660    211
    409.94   4.578    206
    393.13   4.390     44
    226.94   2.534     40
    223.69   2.498     48
    221.94   2.479     37
    221.63   2.475     38
    221.31   2.472     38
    218.63   2.442     78
    218.31   2.438     78
    214.31   2.393     63
    211.19   2.359    125
    209.69   2.342     80
    207.19   2.314    148
    203.88   2.277     90
    200.81   2.243     34
    198.13   2.213     33
    197.19   2.202     38
    193.75   2.164   1000
    190.31   2.125     87
    186.13   2.079     44
    184.63   2.062     56
    182.69   2.040     40
    181.19   2.024     58
    179.75   2.008     41
    179.19   2.001     41
    177.75   1.985     63
    176.44   1.971     64
    174.44   1.948     40
    172.81   1.930     69
    167.13   1.867     56
    166.63   1.861     55
    164.31   1.835     56
    161.81   1.807     47
    159.69   1.784     80
    157.50   1.759     67
    157.00   1.754     71
    156.50   1.748     71
    155.19   1.733     75
    154.75   1.728     76
    154.56   1.726     76
    152.81   1.707     62
    152.50   1.703     62
    151.75   1.695     67
    151.19   1.689     64
    150.63   1.682     63
    149.94   1.675     63
    149.38   1.668     63
    149.06   1.665     61
    148.56   1.659     62
    148.25   1.656     62
    147.44   1.647     64
    145.56   1.626     65
    143.75   1.606     51
    143.38   1.601     51
    142.81   1.595     52
    142.06   1.587     48
    139.88   1.562     67
    138.44   1.546     80
    138.06   1.542     81
    134.31   1.500     50
    132.25   1.477     60
    129.50   1.446     91
    127.50   1.424     47
    126.56   1.414     43
    124.69   1.393     36
    124.38   1.389     36
    123.81   1.383     36
    120.06   1.341     61
    118.25   1.321     43
    117.19   1.309     49
    116.81   1.305     51
    116.25   1.299     52
    115.94   1.295     52
    115.56   1.291     52
    115.00   1.285     51
    114.38   1.278     52
    113.88   1.272     51
    113.25   1.265     50
    112.19   1.253     55
    111.44   1.245     55
    111.00   1.240     56
    110.19   1.231     56
    106.63   1.191    530
    102.25   1.142     53
    100.44   1.122     35
     99.81   1.115     37
     99.44   1.111     37
     97.81   1.093     32
     96.81   1.081     38
     96.50   1.078     37
     90.88   1.015     33
     90.06   1.006     32
     63.69   0.712    531

in CDCl3