66734-13-2

阿氯米松双丙酸酯(66734-13-2)红外图谱(IR1)

分子式:C28H37ClO7

分子量: 521.04

InChI:InChI=1/C28H37ClO7/c1-6-22(33)35-14-21(32)28(36-23(34)7-2)15(3)10-18-24-19(29)12-16-11-17(30)8-9-26(16,4)25(24)20(31)13-27(18,28)5/h8-9,11,15,18-20,24-25,31H,6-7,10,12-14H2,1-5H3/t15-,18+,19-,20+,24-,25+,26+,27+,28+/s3

InChIKey: DJHCCTTVDRAMEH-ICCNVXKJNA-N

Smiles:[C@@]1(OC(=O)CC)(C(=O)COC(=O)CC)[C@H](C)C[C@@]2([H])[C@]3([H])[C@H](Cl)CC4=CC(=O)C=C[C@]4(C)[C@@]3([H])[C@@H](O)C[C@]12C |&1:0,14,17,19,21,30,32,34,37,r|

Mass

MS-IW-4297          
7alpha-chloro-11beta,17,21-trihydroxy-16alpha-methyl-1,4-pregnadiene-3,20-dione 17,21-dipropionate
C28H37ClO7          (Mass of molecular ion:    520)

   Source Temperature: 180 °C
   Sample Temperature: 160 °C
   Direct, 75 eV

      17.0       3.3
      18.0      19.2
      26.0       2.0
      27.0       6.3
      28.0      10.0
      29.0      26.6
      30.0       1.5
      36.0       9.6
      38.0       3.6
      39.0       1.0
      41.0       4.0
      43.0       7.7
      44.0       2.1
      45.0       3.6
      53.0       1.6
      55.0       6.9
      56.0       6.8
      57.0     100.0
      58.0       3.8
      65.0       1.1
      67.0       2.7
      69.0       3.9
      71.0       2.2
      73.0       5.1
      74.0       7.7
      77.0       3.3
      79.0       3.3
      81.0       3.9
      82.0       1.1
      83.0       2.8
      85.0       1.7
      87.0       3.5
      91.0       6.5
      92.0       1.1
      93.0       4.4
      94.0       1.1
      95.0       5.4
      96.0       1.5
      97.0       2.6
      99.0       1.1
     101.0       1.0
     103.0       1.2
     105.0       4.4
     107.0       6.7
     108.0       3.1
     109.0       4.8
     110.0       1.2
     111.0       5.3
     115.0       9.4
     116.0       1.8
     117.0       2.6
     119.0       3.0
     120.0       2.0
     121.0      25.4
     122.0       5.4
     123.0       3.0
     125.0       1.6
     127.0       1.7
     128.0       2.3
     129.0       2.6
     130.0       1.1
     131.0       3.5
     132.0       1.4
     133.0       4.7
     134.0       3.9
     135.0       6.1
     136.0       1.4
     137.0       2.7
     139.0       1.1
     141.0       2.6
     142.0       1.2
     143.0       2.1
     144.0       2.1
     145.0       7.0
     146.0       2.4
     147.0      10.3
     148.0       2.0
     149.0       2.8
     151.0       1.1
     152.0       1.4
     153.0       1.9
     155.0       2.2
     157.0       3.6
     158.0       3.7
     159.0       9.5
     160.0       2.1
     161.0       5.3
     162.0       1.1
     163.0       2.4
     165.0       2.1
     166.0       1.3
     167.0       1.5
     169.0       2.3
     170.0       2.0
     171.0      19.5
     172.0       4.0
     173.0       5.6
     174.0       1.4
     175.0       3.4
     177.0       2.2
     178.0       1.2
     179.0       1.9
     181.0       2.9
     182.0       1.0
     183.0       2.3
     184.0       1.6
     185.0      11.2
     186.0       2.3
     187.0       3.9
     188.0       1.7
     189.0       2.5
     191.0       1.3
     193.0       1.5
     194.0       1.0
     195.0       2.2
     196.0       1.2
     197.0       2.8
     199.0       1.3
     203.0       5.8
     204.0       1.3
     205.0       1.8
     207.0       3.1
     208.0       1.8
     209.0       4.0
     210.0       1.5
     211.0       4.0
     212.0       1.3
     213.0       1.4
     215.0       1.3
     219.0       1.1
     221.0       5.1
     222.0       3.8
     223.0       7.7
     224.0       2.7
     225.0       3.4
     226.0       1.0
     227.0       1.3
     229.0       1.0
     233.0       1.2
     234.0       1.1
     235.0       3.0
     236.0       5.8
     237.0      12.8
     238.0       4.4
     239.0       3.6
     240.0       1.0
     241.0       1.3
     245.0       1.0
     247.0       1.5
     248.0       1.4
     249.0       1.8
     251.0       2.3
     252.0       1.0
     253.0       1.6
     254.0       1.2
     255.0       1.6
     256.0       1.4
     257.0       1.0
     259.0       1.6
     260.0       1.2
     261.0       2.5
     262.0       9.7
     263.0       4.4
     264.0       1.6
     265.0       1.8
     267.0       2.8
     274.0       1.1
     275.0       3.3
     276.0       2.0
     277.0      25.2
     278.0       6.9
     279.0       6.8
     280.0       2.2
     281.0       1.3
     289.0       1.4
     290.0       1.3
     291.0       1.4
     292.0       1.3
     293.0       3.9
     294.0       2.0
     295.0      25.8
     296.0       6.4
     297.0       3.4
     298.0       1.7
     301.0       1.0
     303.0       1.9
     305.0       1.6
     307.0       1.9
     308.0       1.1
     309.0       1.1
     311.0       1.6
     312.0       1.2
     313.0      15.0
     314.0       3.7
     315.0       5.9
     316.0       1.5
     317.0       1.0
     318.0       2.1
     319.0       1.8
     320.0       1.0
     321.0       2.1
     323.0       9.4
     324.0       2.1
     325.0       1.7
     329.0       1.0
     331.0      40.1
     332.0       9.8
     333.0      15.6
     334.0       4.0
     335.0       1.6
     336.0       3.4
     337.0       2.1
     338.0       1.2
     341.0       2.7
     343.0       1.1
     345.0       1.1
     347.0       1.5
     349.0       5.3
     350.0       1.3
     351.0       4.2
     352.0       1.4
     354.0       4.2
     355.0       1.5
     359.0       6.0
     360.0       1.3
     361.0       2.9
     369.0       1.9
     372.0       2.2
     374.0       1.0
     377.0       1.3
     387.0       1.0
     390.0       4.2
     391.0       1.2
     392.0       1.9
     397.0       7.9
     398.0       2.2
     405.0       2.0
     410.0       2.0
     433.0      22.2
     434.0       5.9
     435.0       8.0
     436.0       1.8
     446.0       1.3
     484.0       1.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₈ H₃₇ Cl O₇	0.031 g : 0.5 ml CDCl₃
7alpha-chloro-11beta,17,21-trihydroxy-16alpha-methyl-1,4-pregnadiene-3,20-dione17,21-dipropionate

    Assign.     Shift(ppm)

      A             7.290
      B             6.313
      C             6.093
      D     *1      4.859
      E     *1      4.825
      F             4.569
      G             4.495
      I             3.231
      J             3.092
      K             2.684
      L             2.492
      M             2.387
      N             2.336
      P             2.13
      Q             2.08
      R             1.87
      S             1.80
      T             1.632
      U             1.49
      V             1.476
      W             1.187
      X             1.138
      Y             1.133
      Z             0.979
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   2918.70   7.304    163
   2908.57   7.278    176
   2529.17   6.329    130
   2527.34   6.324    131
   2519.04   6.304    125
   2517.21   6.299    133
   2436.65   6.097    112
   2435.06   6.093    176
   2433.59   6.090    110
   1955.81   4.894     35
   1939.70   4.854    141
   1931.52   4.834    230
   1915.53   4.794     59
   1825.93   4.569     69
   1824.10   4.565     56
   1823.61   4.564     56
   1800.90   4.507     35
   1797.85   4.499     83
   1794.92   4.492     83
   1791.75   4.484     36
   1289.18   3.226     35
   1246.58   3.120     36
   1244.87   3.115     42
   1242.68   3.110     42
   1241.09   3.106     42
   1232.30   3.084     49
   1230.59   3.080     51
   1228.39   3.074     49
   1226.93   3.071     43
   1080.81   2.705     66
   1078.13   2.698     69
   1066.53   2.669     60
   1063.84   2.662     58
   1007.45   2.521     92
    999.88   2.502    311
    992.43   2.484    341
    984.86   2.465    117
    966.06   2.418     54
    964.84   2.415     58
    958.37   2.399    180
    957.28   2.396    192
    950.81   2.380    199
    949.83   2.377    201
    946.41   2.369     41
    943.24   2.361     95
    942.38   2.359     85
    935.18   2.340     63
    932.37   2.333     62
    924.07   2.313     40
    921.02   2.305     40
    859.62   2.151     34
    855.47   2.141     45
    847.78   2.122     46
    844.60   2.114     34
    839.36   2.101     44
    836.55   2.094     66
    825.20   2.065     54
    821.90   2.057     51
    819.09   2.050     38
    770.02   1.927     42
    761.23   1.905     31
    749.02   1.875     67
    738.16   1.848     66
    733.52   1.836     76
    730.83   1.829     77
    725.83   1.817     49
    722.17   1.808    115
    721.80   1.807    115
    719.36   1.800     98
    716.55   1.793     64
    661.13   1.655     50
    657.71   1.646     50
    649.66   1.626     47
    646.48   1.618     46
    606.45   1.518     36
    602.29   1.508     42
    598.51   1.498     39
    594.24   1.487     74
    589.97   1.477   1000
    582.28   1.457     44
    581.91   1.457     43
    482.18   1.207    406
    479.25   1.200     37
    477.54   1.195     41
    474.61   1.188    897
    469.85   1.176     35
    467.04   1.169    406
    460.69   1.153    390
    454.83   1.139    703
    453.13   1.134    964
    450.56   1.128     81
    445.56   1.115    372
    442.87   1.109     37
    395.02   0.989    286
    387.82   0.971    289

in CDCl3