50-24-8

泼尼松龙(50-24-8)红外图谱(IR1)

分子式:C21H28O5

分子量: 360.45

InChI:InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/s3

InChIKey: OIGNJSKKLXVSLS-QXTQSSHNNA-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)CO)C |&1:1,3,5,7,16,18,22,r|

Mass

MS-NW-2368          
11beta,17,21-trihydroxy-1,4-pregnadiene-3,20-dione
C21H28O5            (Mass of molecular ion:    360)

   Source Temperature: 260 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      17.0       1.3
      18.0       6.2
      27.0       2.9
      28.0       3.0
      29.0       8.5
      30.0       5.8
      31.0       4.6
      32.0       1.0
      39.0       3.8
      41.0       8.8
      42.0       1.7
      43.0       8.0
      51.0       1.6
      53.0       3.6
      55.0       5.4
      57.0       2.1
      60.0       2.1
      65.0       2.7
      67.0       3.8
      69.0       2.3
      71.0       1.2
      77.0       6.2
      78.0       1.6
      79.0       4.7
      81.0       3.6
      83.0       1.4
      91.0      11.1
      92.0       2.4
      93.0       4.8
      94.0       1.5
      95.0       4.5
      96.0       1.0
      97.0       3.1
     103.0       1.5
     105.0       5.3
     106.0       1.7
     107.0       8.2
     108.0       2.7
     109.0       4.5
     110.0       1.4
     111.0       1.3
     115.0       3.0
     116.0       1.2
     117.0       3.1
     119.0       5.4
     120.0       3.1
     121.0      39.9
     122.0     100.0
     123.0      13.5
     124.0       1.8
     125.0       1.2
     127.0       1.1
     128.0       2.0
     129.0       2.0
     131.0       3.1
     132.0       1.4
     133.0       4.5
     134.0       8.1
     135.0      11.0
     136.0       5.2
     137.0       2.3
     141.0       1.3
     143.0       1.8
     144.0       1.2
     145.0       4.6
     146.0       3.2
     147.0      12.4
     148.0       2.3
     149.0       2.9
     151.0       1.1
     153.0       1.3
     157.0       1.6
     158.0       1.7
     159.0       4.8
     160.0       4.4
     161.0       5.2
     162.0       1.1
     163.0       2.2
     165.0       2.9
     166.0       1.0
     167.0       1.2
     171.0       3.9
     172.0       1.8
     173.0       3.9
     174.0       1.4
     175.0       1.5
     177.0       1.8
     178.0       1.3
     179.0       2.8
     184.0       1.1
     185.0       2.0
     186.0       2.7
     187.0       1.6
     189.0       1.0
     191.0       1.4
     193.0       1.4
     195.0       6.6
     196.0       1.4
     197.0       1.5
     199.0       1.9
     207.0       1.0
     209.0       4.5
     210.0       1.5
     211.0       2.2
     212.0       1.1
     213.0       1.4
     223.0       2.1
     224.0       2.1
     225.0       5.7
     226.0       1.9
     227.0       1.5
     238.0       1.7
     239.0       2.8
     240.0       2.7
     251.0       1.2
     253.0       1.2
     265.0       1.2
     267.0       1.3
     282.0       1.0
     295.0       1.0
     300.0       1.6
     312.0       2.2
     330.0       2.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₁ H₂₈ O₅	0.043 g : 0.5 ml DMSO-d₆
11beta,17,21-trihydroxy-1,4-pregnadiene-3,20-dione

    Assign.     Shift(ppm)

      A             7.319
      B             6.162
      C             5.918
      D             5.19
      E             4.68
      F             4.65
      G     *1      4.500
      J             4.280
      K     *1      4.082
      L             2.53
      X             1.388
      Y             0.773
     
     THE SIGNAL L OVERLAPPED BY THE SOLVENT SIGNAL.
     PARTIALLY ASSIGNED.

     Hz     ppm     Int.

   2930.54   7.333    187
   2920.41   7.308    199
   2468.75   6.178    150
   2466.92   6.173    155
   2458.74   6.153    147
   2456.79   6.148    157
   2365.23   5.919    210
   2074.22   5.191    434
   1877.20   4.698    100
   1871.34   4.683    258
   1865.36   4.668    127
   1858.52   4.651    151
   1855.59   4.644    152
   1811.65   4.534     86
   1805.66   4.519     86
   1792.48   4.486    113
   1786.62   4.471     95
   1713.26   4.287     74
   1710.57   4.281     95
   1707.64   4.273     73
   1642.94   4.111     89
   1636.96   4.096     98
   1623.78   4.064     84
   1617.80   4.049     78
   1012.70   2.534    102
    921.39   2.306     57
    911.25   2.281     46
    814.45   2.038     92
    805.42   2.016     89
    804.81   2.014     89
    752.20   1.883     51
    748.90   1.874     57
    748.54   1.873     57
    738.53   1.848     68
    738.28   1.848     68
    735.23   1.840     59
    657.35   1.645     94
    656.86   1.644     94
    649.41   1.625    107
    625.85   1.566     78
    623.78   1.561     82
    612.30   1.533     69
    610.11   1.527     64
    570.68   1.428     61
    568.36   1.423     58
    567.99   1.422     58
    561.52   1.406     86
    554.93   1.389   1000
    547.73   1.371     58
    544.56   1.363     41
    544.07   1.362     41
    523.93   1.311     45
    408.45   1.023     42
    361.45   0.905     67
    358.52   0.898     67
    350.83   0.878     66
    350.59   0.878     66
    347.53   0.870     63
    309.20   0.774    781

KBr disc