76-25-5

曲安奈德(76-25-5)核磁图(¹³CNMR)

分子式:C24H31FO6

分子量: 434.5

InChI:InChI=1/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/s3

InChIKey: YNDXUCZADRHECN-QOAHDWARNA-N

Smiles:C([C@@]12OC(C)(C)O[C@]1([H])C[C@@]1([H])[C@]3([H])CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C)(=O)CO |&1:1,7,10,12,22,24,26,29,r|

Mass

MS-IW-6359          
triamcinolone acetonide
C24H31FO6           (Mass of molecular ion:    434)

   Source Temperature: 190 °C
   Sample Temperature: 240 °C
   Direct, 75 eV

      17.0       1.6
      18.0       8.0
      27.0       1.8
      28.0      17.7
      29.0       1.8
      31.0       4.3
      39.0       2.0
      41.0       7.0
      43.0      14.5
      53.0       3.1
      55.0      14.7
      57.0       1.3
      58.0       2.5
      59.0      10.0
      65.0       2.1
      67.0       3.0
      69.0       3.4
      71.0       1.6
      73.0       1.0
      77.0       6.3
      78.0       1.4
      79.0       4.9
      80.0       1.1
      81.0       5.7
      83.0       1.7
      85.0       1.1
      87.0       1.0
      91.0      10.4
      92.0       2.3
      93.0       5.2
      94.0       1.0
      95.0       4.6
      96.0       1.3
      97.0       2.7
      99.0       1.8
     101.0       1.1
     103.0       2.0
     105.0       4.5
     106.0       1.3
     107.0       5.4
     108.0       2.1
     109.0       8.4
     110.0       1.4
     111.0       2.7
     113.0       1.8
     115.0       4.4
     116.0       1.7
     117.0       2.9
     119.0       3.2
     120.0       2.1
     121.0      54.1
     122.0      24.2
     123.0       5.8
     125.0       1.7
     127.0       3.1
     128.0       2.2
     129.0       4.5
     130.0       1.1
     131.0       4.2
     132.0       1.4
     133.0       5.9
     134.0       3.8
     135.0      15.6
     136.0       2.8
     137.0       3.8
     139.0       2.4
     141.0       3.7
     142.0       1.1
     143.0       2.8
     144.0       1.4
     145.0       6.4
     146.0       3.2
     147.0      25.1
     148.0       3.7
     149.0       3.2
     150.0       1.8
     151.0       2.3
     152.0       2.0
     153.0       3.0
     154.0       1.3
     155.0       1.7
     157.0       2.6
     158.0       4.2
     159.0      13.8
     160.0       9.1
     161.0       7.4
     162.0       1.3
     163.0       2.7
     165.0       3.3
     166.0       1.4
     167.0       3.8
     168.0       1.6
     169.0       1.9
     171.0       6.3
     172.0       1.8
     173.0       5.3
     173.5       1.1
     174.0       1.4
     175.0       2.9
     177.0       2.1
     178.0       1.6
     179.0       3.5
     180.0       1.0
     181.0       1.8
     183.0       2.6
     184.0       1.6
     185.0       5.0
     186.0       2.5
     187.0       5.0
     188.0       1.3
     189.0       2.8
     191.0       5.1
     192.0       1.2
     193.0       1.2
     195.0       2.5
     196.0       1.8
     197.0       3.3
     198.0       1.8
     199.0       4.3
     200.0       1.4
     201.0       1.4
     203.0       1.2
     205.0       1.3
     207.0       1.6
     208.0       1.9
     209.0       5.4
     210.0       2.1
     211.0       5.1
     212.0       2.1
     213.0       4.3
     214.0       1.4
     215.0       1.2
     217.0       1.3
     219.0       1.6
     221.0       3.3
     222.0       2.8
     223.0       5.7
     224.0       5.2
     225.0       6.4
     226.0       5.9
     227.0       5.6
     228.0       1.5
     229.0       1.4
     231.0       1.3
     233.0       1.5
     235.0       4.7
     236.0       2.7
     237.0      11.4
     238.0       3.6
     239.0       3.9
     240.0       1.6
     241.0       3.7
     242.0       3.2
     243.0       1.9
     244.0       1.2
     245.0       1.4
     247.0       1.0
     248.0       1.2
     249.0       2.4
     250.0       1.2
     251.0       9.3
     252.0       2.5
     253.0       4.3
     254.0       1.6
     255.0       5.0
     256.0       1.6
     257.0       2.8
     259.0       3.4
     261.0       5.0
     262.0       2.8
     263.0       6.9
     264.0       2.1
     265.0       1.3
     267.0       1.7
     268.0       1.2
     269.0       3.6
     271.0       1.8
     275.0       1.4
     276.0       1.1
     277.0       1.7
     279.0      11.1
     280.0       2.9
     281.0       3.8
     282.0       1.1
     283.0       1.0
     297.0       4.1
     298.0       1.2
     299.0       5.8
     300.0       1.5
     309.0       3.1
     310.0       1.2
     315.0       1.0
     317.0      14.7
     318.0       3.4
     320.0       1.2
     327.0       1.0
     329.0       7.8
     330.0       1.8
     338.0       2.6
     339.0       1.0
     340.0       1.0
     355.0       2.3
     356.0       2.1
     357.0       1.2
     358.0       1.1
     375.0     100.0
     376.0      26.9
     377.0       4.4
     414.0       3.1
     434.0       3.1
     435.0       1.1

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₂₄ H₃₁ F O₆	0.036 g : 0.5 ml DMSO-d₆
triamcinolone acetonide

    Assign.     Shift(ppm)

      A             7.286
      B             6.236
      C             6.022
      D             5.40
      E             5.14
      F             4.909
      G     *1      4.531
      J             4.187
      K     *1      4.074
      L     *2      2.633
      M             2.45
      N     *2      2.340
      P     *3      2.004
      Q             1.92
      R     *4      1.82
      S     *3      1.626
      T             1.53
      U             1.488
      V     *4      1.37
      W     *5      1.322
      X     *5      1.074
      Y             0.794
     
     ASSIGNED BY C-H COSY.
     THE SIGNAL M OVERLAPPED BY THE SOLVENT SIGNAL.

     Hz     ppm     Int.

   2917.36   7.300    201
   2907.23   7.275    214
   2498.54   6.252    157
   2496.70   6.248    161
   2488.40   6.227    156
   2486.57   6.222    165
   2406.62   6.022    221
   2160.64   5.407    101
   2158.94   5.403    118
   2156.49   5.396    119
   2154.79   5.392    106
   2059.20   5.153     97
   2053.10   5.138    205
   2046.88   5.122    110
   1963.99   4.915    161
   1959.84   4.904    137
   1824.71   4.566     79
   1818.12   4.550     94
   1805.42   4.518    105
   1798.95   4.502    104
   1640.50   4.105     85
   1634.52   4.090     98
   1621.22   4.057     81
   1615.36   4.042     80
   1053.83   2.637     44
   1048.71   2.625     45
   1048.34   2.624     45
    942.14   2.358     49
    941.89   2.357     49
    938.48   2.349     55
    928.22   2.323     45
    924.56   2.314     42
    808.96   2.025     53
    808.72   2.024     53
    798.22   1.998     43
    795.17   1.990     65
    769.17   1.925     49
    761.60   1.906     60
    725.71   1.816     43
    719.48   1.801     47
    655.76   1.641     80
    642.94   1.609     72
    624.27   1.563     51
    619.75   1.551     54
    615.11   1.540    110
    608.52   1.523    125
    602.42   1.508     48
    594.97   1.489   1000
    544.68   1.363     42
    536.62   1.343     45
    528.56   1.323    867
    429.32   1.075    720
    423.71   1.061     52
    317.38   0.795    726

in DMSO-d6