2920-86-7

潑尼松龍半琥珀酸酯(2920-86-7)紅外圖譜(IR1)

分子式:C25H32O8

分子量: 460.52

InChI:InChI=1/C25H32O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h7,9,11,16-18,22,27,32H,3-6,8,10,12-13H2,1-2H3,(H,29,30)/t16-,17-,18-,22+,23-,24-,25-/s3

InChIKey: APGDTXUMTIZLCJ-HBKYLYRJNA-N

Smiles:[C@]12(C)C[C@@H]([C@]3([H])[C@@]4(C)C=CC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@]2(O)C(=O)COC(=O)CCC(=O)O)O |&1:0,3,4,6,16,18,22,r|

Mass

MS-IW-3432          
21-(3-carboxypropionyloxy)-11beta,17-dihydroxy-1,4-pregnadiene-3,20-dione
C25H32O8            (Mass of molecular ion:    460)

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

      18.0       4.2
      26.0       2.7
      27.0       6.0
      28.0      17.1
      29.0       8.9
      30.0       3.7
      31.0       2.2
      39.0       3.3
      41.0      10.6
      42.0       2.4
      43.0      12.2
      44.0       1.2
      45.0       4.5
      51.0       1.3
      53.0       5.0
      55.0      17.4
      56.0      10.0
      57.0       3.6
      65.0       3.9
      66.0       1.0
      67.0       6.0
      68.0       1.5
      69.0       4.8
      70.0       1.0
      71.0       2.1
      72.0       1.2
      73.0       5.6
      74.0       3.6
      77.0      10.3
      78.0       2.5
      79.0       8.6
      80.0       1.5
      81.0       6.4
      82.0       1.2
      83.0       2.8
      85.0       1.2
      87.0       1.0
      91.0      19.8
      92.0       3.8
      93.0       8.3
      94.0       3.2
      95.0       7.5
      96.0       1.7
      97.0       3.9
      99.0       1.1
     100.0       4.1
     101.0       9.8
     102.0       1.0
     103.0       3.1
     104.0       1.3
     105.0       9.7
     106.0       5.7
     107.0      14.0
     108.0       4.1
     109.0       7.2
     110.0       2.0
     111.0       3.2
     115.0       5.2
     116.0       2.2
     117.0       6.2
     118.0       1.7
     119.0      11.4
     120.0       5.6
     121.0      74.0
     122.0     100.0
     123.0      15.0
     124.0       4.0
     125.0       2.2
     127.0       1.9
     128.0       3.7
     129.0       4.0
     130.0       1.5
     131.0       6.5
     132.0       3.3
     133.0       9.7
     134.0      12.9
     135.0      19.9
     136.0       7.2
     137.0       3.8
     138.0       1.9
     139.0       1.6
     141.0       2.4
     142.0       1.7
     143.0       3.8
     144.0       2.5
     145.0       9.1
     146.0       7.2
     147.0      31.8
     148.0       5.3
     149.0       5.4
     150.0       1.6
     151.0       1.9
     152.0       1.8
     153.0       2.4
     155.0       1.7
     157.0       4.8
     158.0       3.0
     159.0       9.4
     160.0       6.5
     161.0      12.2
     162.0       2.9
     163.0       4.4
     164.0       1.1
     165.0       2.8
     166.0       1.1
     167.0       1.8
     169.0       1.5
     170.0       1.1
     171.0       8.4
     172.0       3.8
     173.0       8.7
     174.0       2.9
     175.0       5.7
     176.0       1.4
     177.0       4.2
     178.0       1.8
     179.0       2.7
     181.0       1.6
     183.0       1.8
     184.0       1.5
     185.0       4.7
     186.0       4.0
     187.0       4.4
     188.0       1.6
     189.0       4.1
     190.0       4.9
     191.0       3.3
     192.0       1.1
     193.0       2.0
     195.0       8.0
     196.0       2.1
     197.0       3.2
     198.0       1.5
     199.0       2.8
     200.0       1.1
     201.0       1.2
     202.0       1.0
     203.0       3.8
     207.0       2.9
     208.0       1.7
     209.0       7.8
     210.0       2.6
     211.0       4.0
     212.0       2.2
     213.0       3.0
     214.0       1.1
     215.0       1.1
     221.0       2.7
     222.0       1.7
     223.0       6.2
     224.0       5.2
     225.0      12.5
     226.0       3.9
     227.0       4.5
     228.0       1.6
     229.0       1.2
     235.0       1.0
     236.0       1.3
     237.0       3.0
     238.0       6.7
     239.0       6.5
     240.0       6.2
     241.0       2.5
     242.0       1.3
     243.0       1.1
     249.0       1.6
     250.0       1.6
     251.0       3.2
     252.0       1.2
     253.0       3.2
     254.0       1.5
     255.0       3.4
     256.0       1.8
     257.0       1.7
     263.0       2.5
     264.0       1.2
     265.0       9.1
     266.0       6.0
     267.0       4.0
     268.0       1.4
     269.0       1.1
     278.0       1.4
     279.0       1.4
     281.0       2.7
     282.0       1.4
     283.0       7.3
     284.0       2.1
     291.0       1.1
     293.0       1.9
     294.0       1.6
     295.0       7.1
     296.0       3.2
     297.0       1.4
     299.0       1.1
     300.0       1.7
     301.0       4.4
     302.0       1.6
     306.0       1.5
     307.0       1.7
     309.0       2.1
     311.0       1.5
     312.0       3.0
     313.0       2.5
     314.0       1.9
     324.0       7.8
     325.0       2.8
     326.0       1.0
     328.0       1.0
     330.0       7.9
     331.0       1.8
     332.0       1.1
     342.0       4.4
     343.0       1.1
     360.0       2.5
     442.0       1.9
     460.0       2.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₅ H₃₂ O₈	0.048 g : 0.5 ml DMSO-d₆
21-(3-carboxypropionyloxy)-11beta,17-dihydroxy-1,4-pregnadiene-3,20-dione

    Assign.     Shift(ppm)

      A            12.2
      B             7.319
      C             6.165
      D             5.919
      E             5.41
      F     *1      5.083
      G     *1      4.770
      J             4.73
      K             4.291
      M     *1      2.62
      N     *1   2.54 to 2.48
      P             2.295
      Q             2.04
      R             1.895
      S             1.48
      T             1.44
      U             1.391
      V             1.30
      W             1.015
      X             0.896
      Y             0.789
     
     ASSIGNED BY H-H AND C-H COSY
     SOLVENT PEAKS OVERLAPPED AT 2.5 PPM

     Hz     ppm     Int.

   4895.49  12.250     40
   2930.30   7.333    189
   2920.22   7.307    198
   2469.82   6.180    137
   2467.99   6.176    138
   2459.74   6.155    132
   2457.91   6.151    137
   2365.60   5.920    221
   2161.73   5.410    205
   2041.57   5.109    170
   2023.99   5.065    216
   1914.82   4.792    186
   1897.42   4.748    170
   1892.48   4.736    120
   1889.00   4.727    121
   1717.92   4.299     69
   1715.17   4.292     92
   1712.24   4.285     73
   1056.32   2.644     74
   1054.12   2.638     79
   1049.36   2.626    194
   1047.35   2.621    163
   1042.03   2.608    193
   1021.89   2.557     32
   1013.28   2.536     71
   1007.23   2.521    326
    995.33   2.491    182
    994.23   2.488    174
    984.15   2.463     45
    982.69   2.459     41
    924.44   2.314     50
    921.51   2.306     57
    911.62   2.282     45
    909.60   2.276     39
    908.32   2.273     41
    817.66   2.046     83
    809.41   2.026     84
    808.86   2.024     84
    808.50   2.024     84
    807.95   2.022     84
    802.27   2.008     58
    766.73   1.919     47
    763.44   1.911     56
    753.36   1.886     70
    750.25   1.878     61
    669.66   1.676    108
    667.46   1.671    124
    664.34   1.663     83
    656.47   1.643    171
    654.27   1.638    140
    646.76   1.619     55
    584.85   1.464     45
    576.06   1.442     57
    570.56   1.428     55
    567.08   1.419     32
    566.72   1.419     32
    556.28   1.392   1000
    528.07   1.322     40
    522.21   1.307     36
    516.71   1.293     41
    510.67   1.278     30
    414.14   1.037     38
    410.11   1.027     39
    400.95   1.004     37
    396.92   0.994     36
    365.23   0.914     66
    362.12   0.907     69
    354.43   0.887     68
    351.13   0.879     65
    315.60   0.790    802

in DMSO-d6