52-21-1

醋酸泼尼松龙(52-21-1)红外图谱(IR1)

分子式:C23H30O6

分子量: 402.49

InChI:InChI=1/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/s3

InChIKey: LRJOMUJRLNCICJ-HEJVTJMQNA-N

Smiles:C[C@]12C[C@H](O)[C@]3([H])[C@]4(C=CC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@]2(O)C(=O)COC(=O)C)C |&1:1,3,5,7,16,18,22,r|

Mass

MS-IW-3586          
21-acetoxy-11beta,17alpha-dihydroxy-1,4-pregnadiene-3,20-dione
C23H30O6            (Mass of molecular ion:    402)

   Source Temperature: 170 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      15.0       1.3
      17.0       1.2
      18.0       5.5
      27.0       1.4
      28.0       2.4
      29.0       4.3
      30.0       2.4
      31.0       1.3
      39.0       2.0
      41.0       8.4
      42.0       1.4
      43.0      46.4
      44.0       1.4
      45.0       1.7
      53.0       3.5
      55.0       9.0
      57.0       2.5
      60.0       1.4
      65.0       3.3
      67.0       5.1
      68.0       1.4
      69.0       4.5
      70.0       1.6
      71.0       1.9
      73.0       1.2
      77.0       9.4
      78.0       2.0
      79.0       7.2
      80.0       1.2
      81.0       5.7
      82.0       1.1
      83.0       2.5
      87.0       1.6
      91.0      18.0
      92.0       3.6
      93.0       8.3
      94.0       2.5
      95.0       7.2
      96.0       1.3
      97.0       2.9
      99.0       1.5
     101.0       1.0
     103.0       3.0
     104.0       1.1
     105.0      10.1
     106.0       4.1
     107.0      12.9
     108.0       4.1
     109.0       7.5
     110.0       1.8
     111.0       2.7
     115.0       4.9
     116.0       2.2
     117.0       5.9
     118.0       1.8
     119.0      13.7
     120.0       6.4
     121.0      79.7
     122.0     100.0
     123.0      15.1
     124.0       3.3
     125.0       1.5
     127.0       2.0
     128.0       3.7
     129.0       4.6
     130.0       1.9
     131.0       6.8
     132.0       2.9
     133.0       9.8
     134.0      14.5
     135.0      20.5
     136.0       7.5
     137.0       3.7
     138.0       1.2
     139.0       1.5
     141.0       2.8
     142.0       1.6
     143.0       4.3
     144.0       3.1
     145.0       9.7
     146.0       9.2
     147.0      35.6
     148.0       5.7
     149.0       5.6
     150.0       1.8
     151.0       2.0
     152.0       1.3
     153.0       1.8
     155.0       2.0
     156.0       1.0
     157.0       6.0
     158.0       3.4
     159.0      12.4
     160.0       7.1
     161.0      14.2
     162.0       3.4
     163.0       5.2
     164.0       1.2
     165.0       2.8
     166.0       1.2
     167.0       1.7
     169.0       1.7
     170.0       1.2
     171.0       9.4
     172.0       5.1
     173.0      10.4
     174.0       3.5
     175.0       8.5
     176.0       1.7
     177.0       7.9
     178.0       2.8
     179.0       3.7
     180.0       1.0
     181.0       1.6
     182.0       1.0
     183.0       2.1
     184.0       1.8
     185.0       5.0
     186.0       4.3
     187.0       3.6
     188.0       1.8
     189.0       5.7
     190.0       2.7
     191.0       3.6
     192.0       1.1
     193.0       2.4
     194.0       1.0
     195.0       5.7
     196.0       1.7
     197.0       3.6
     198.0       1.7
     199.0       3.3
     200.0       1.3
     201.0       1.4
     202.0       1.0
     203.0       4.0
     207.0       2.9
     208.0       1.3
     209.0       3.8
     210.0       2.1
     211.0       4.4
     212.0       2.5
     213.0       3.5
     214.0       1.3
     215.0       1.2
     221.0       3.0
     222.0       1.7
     223.0       7.0
     224.0       3.3
     225.0      11.0
     226.0       4.3
     227.0       6.3
     228.0       2.7
     229.0       1.7
     235.0       2.0
     236.0       1.3
     237.0       4.8
     238.0       8.8
     239.0       6.8
     240.0       5.7
     241.0       2.9
     242.0       1.3
     243.0       1.8
     244.0       1.5
     249.0       1.9
     250.0       2.0
     251.0       6.4
     252.0       1.8
     253.0       4.8
     254.0       2.1
     255.0       5.2
     256.0       3.0
     257.0       2.0
     261.0       1.0
     263.0       4.7
     264.0       1.4
     265.0       5.5
     266.0       2.5
     267.0       2.8
     268.0       1.5
     269.0       1.7
     271.0       1.0
     276.0       1.2
     277.0       1.1
     278.0       1.3
     279.0       1.7
     280.0       1.0
     281.0       6.2
     282.0       2.0
     283.0       6.3
     284.0       2.3
     285.0       1.0
     286.0       1.0
     294.0       2.3
     295.0       1.8
     296.0       3.2
     297.0       1.6
     299.0       1.8
     300.0       1.1
     301.0       2.3
     302.0       1.5
     306.0       1.2
     309.0       1.4
     311.0       1.1
     312.0       2.6
     313.0       1.5
     314.0       3.8
     315.0       1.9
     324.0       3.6
     325.0       1.1
     327.0       1.3
     328.0       1.3
     330.0       7.4
     331.0       1.7
     332.0       1.2
     342.0       7.2
     343.0       1.8
     344.0       1.2
     372.0       7.4
     373.0       1.9
     374.0       1.5
     384.0       4.8
     385.0       1.2
     402.0       8.6
     403.0       2.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₃ H₃₀ O₆	0.037 g : 0.5 ml DMSO-d₆
21-acetoxy-11beta,17alpha-dihydroxy-1,4-pregnadiene-3,20-dione

    Assign.     Shift(ppm)

      A             7.325
      B             6.164
      C             5.918
      D             5.41
      E     *1      5.068
      F     *1      4.72
      G             4.71
      J             4.291
      K          2.54 to 2.48
      L             2.295
      M             2.097
      N             2.02
      P             1.893
      Q             1.65
      R             1.45
      S             1.391
      T             1.29
      U             1.014
      V             0.898
      W             0.788
     
     SIGNAL K OVERLAPPED BY SOLVENT PEAKS
     ASSIGNED BY H-H AND C-H COSY

     Hz     ppm     Int.

   2932.74   7.339    121
   2922.61   7.313    128
   2469.60   6.180     95
   2467.65   6.175     98
   2459.47   6.155     93
   2457.64   6.150    100
   2365.36   5.919    133
   2161.38   5.409    259
   2035.52   5.094    108
   2017.94   5.050    136
   1903.44   4.763    122
   1886.11   4.720    176
   1882.93   4.712    103
   1718.02   4.299     40
   1714.97   4.292     55
   1711.91   4.284     44
   1013.18   2.536     35
   1012.94   2.535     35
   1009.03   2.525     53
   1008.54   2.524     53
    996.46   2.494     68
    924.32   2.313     31
    921.39   2.306     35
    838.01   2.097   1000
    817.38   2.046     53
    813.72   2.037     37
    809.69   2.026     52
    809.33   2.026     52
    807.98   2.022     51
    803.83   2.012     35
    802.73   2.009     37
    802.25   2.008     37
    762.94   1.910     35
    752.69   1.884     42
    749.51   1.876     39
    668.21   1.672     68
    665.89   1.667     79
    654.91   1.639     91
    653.20   1.635     81
    652.83   1.634     81
    646.73   1.619     35
    577.03   1.444     34
    571.29   1.430     32
    555.91   1.391    629
    364.99   0.914     39
    363.16   0.909     35
    361.69   0.906     42
    353.88   0.886     39
    350.83   0.878     39
    314.94   0.789    500

in DMSO-d6