987-24-6

醋酸倍他米松(987-24-6)红外图谱(IR1)

分子式:C24H31FO6

分子量: 434.5

InChI:InChI=1/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/s3

InChIKey: AKUJBENLRBOFTD-OBGMOZMVNA-N

Smiles:[C@@]12([H])C[C@H](C)[C@](O)(C(=O)COC(=O)C)[C@@]1(C)C[C@H](O)[C@]1(F)[C@@]3(C)C=CC(=O)C=C3CC[C@@]21[H] |&1:0,3,5,14,17,19,21,31,r|

¹³CNMR

IR1

IR2

Mass

MS2014-05022CW      
9alpha-fluoro-11beta,17,21-trihydroxy-16beta-methyl-1,4-pregnadiene-3,20-dione 21-monoacetate
C24H31FO6           (Mass of molecular ion:    434)

   Source Temperature: 255 °C
   Sample Temperature:  70 °C
   Direct, 70 eV

      15.0       1.2
      18.0       1.4
      27.0       1.4
      28.0       2.2
      29.0       2.3
      30.0       1.1
      31.0       1.6
      39.0       2.1
      41.0       9.3
      42.0       1.7
      43.0      57.0
      44.0       1.4
      53.0       4.1
      55.0       8.5
      57.0       2.5
      59.0       1.3
      65.0       2.7
      67.0       4.6
      69.0       5.9
      70.0       2.6
      71.0       3.2
      73.0       3.3
      77.0       8.1
      78.0       1.7
      79.0       5.6
      80.0       1.0
      81.0       4.7
      83.0       2.4
      84.0       1.6
      85.0       2.2
      87.0       1.1
      88.0       5.3
      91.0      16.2
      92.0       3.9
      93.0       6.3
      94.0       1.5
      95.0       5.9
      96.0       1.6
      97.0       3.1
      99.0       1.8
     100.0       1.0
     101.0       5.9
     102.0       1.5
     103.0       2.8
     105.0       6.1
     106.0       1.7
     107.0       9.3
     108.0       3.4
     109.0       8.1
     110.0       1.8
     111.0       4.2
     112.0       1.0
     113.0       2.5
     115.0       4.6
     116.0       2.3
     117.0       8.0
     118.0       1.2
     119.0       4.5
     120.0       4.6
     121.0     100.0
     122.0      75.9
     123.0      12.9
     124.0       2.8
     125.0       4.2
     126.0       1.6
     127.0       3.0
     128.0       3.0
     129.0       3.5
     130.0       3.2
     131.0       5.2
     132.0       1.9
     133.0       7.5
     134.0      11.8
     135.0      24.9
     136.0       6.2
     137.0       7.2
     138.0       2.1
     139.0       7.2
     140.0       1.5
     141.0       4.1
     142.0       1.6
     143.0       3.3
     144.0       2.1
     145.0       7.6
     146.0       5.9
     147.0      34.8
     148.0       5.8
     149.0       4.1
     150.0       1.9
     151.0       3.4
     152.0       3.3
     153.0       4.6
     154.0       1.3
     155.0       2.4
     156.0       1.0
     157.0       3.1
     158.0       3.1
     159.0      12.5
     160.0      10.3
     161.0       9.2
     162.0       2.1
     163.0       6.1
     164.0       2.2
     165.0       5.8
     166.0       2.9
     167.0       2.5
     168.0       1.0
     169.0       2.5
     170.0       1.3
     171.0       7.1
     172.0       2.7
     173.0       7.0
     174.0       2.4
     175.0       3.8
     176.0       1.5
     177.0       4.1
     178.0       2.5
     179.0       5.3
     180.0       1.7
     181.0       2.7
     182.0       1.3
     183.0       2.6
     184.0       2.7
     185.0       6.5
     186.0       5.9
     187.0      10.8
     188.0       3.1
     189.0       6.6
     190.0       2.0
     191.0       4.6
     192.0       1.6
     193.0       4.2
     194.0       1.5
     195.0       3.7
     196.0       1.9
     197.0       5.0
     198.0       2.4
     199.0       3.8
     200.0       1.7
     201.0       2.1
     202.0       2.6
     203.0       2.6
     204.0       2.3
     205.0       3.9
     206.0       1.9
     207.0       4.9
     208.0       5.3
     209.0       5.5
     210.0       2.7
     211.0       7.2
     212.0       3.5
     213.0       8.0
     214.0       2.6
     215.0       3.5
     216.0       1.1
     217.0       1.6
     218.0       1.3
     219.0       1.3
     221.0       5.3
     222.0       2.8
     223.0      34.0
     224.0       8.9
     225.0      11.6
     226.0       7.1
     227.0       6.8
     228.0       2.1
     229.0       2.3
     231.0       1.2
     233.0       2.4
     235.0       3.9
     236.0      10.4
     237.0      11.0
     238.0       8.0
     239.0       9.6
     240.0       3.6
     241.0       8.4
     242.0       5.7
     243.0       4.2
     244.0       1.7
     245.0       1.3
     247.0       1.2
     249.0       2.6
     250.0       1.3
     251.0       3.4
     252.0       1.7
     253.0      10.4
     254.0       7.0
     255.0       8.8
     256.0       4.1
     257.0       4.0
     258.0       1.5
     259.0       1.2
     261.0       1.6
     262.0       1.7
     263.0       2.1
     264.0       1.1
     265.0       4.1
     266.0       3.5
     267.0       4.9
     268.0       2.0
     269.0       2.5
     270.0       1.0
     271.0       1.1
     273.0       1.3
     274.0       1.7
     275.0       3.7
     276.0       1.5
     277.0       7.2
     278.0       2.3
     279.0       2.7
     280.0       1.9
     281.0       3.0
     282.0       2.3
     283.0       2.7
     284.0       2.7
     285.0       2.7
     286.0       1.4
     290.0       1.1
     291.0       1.3
     293.0       3.8
     294.0       1.9
     295.0      12.4
     296.0       3.4
     297.0       2.7
     298.0       1.0
     301.0       1.1
     303.0       1.5
     304.0       5.5
     305.0       1.7
     306.0       1.0
     307.0       1.8
     308.0       2.5
     309.0       1.6
     311.0       2.0
     312.0       3.1
     313.0       4.9
     314.0       1.4
     315.0      10.5
     316.0       2.4
     318.0       1.5
     321.0       1.0
     324.0       1.3
     325.0       1.9
     326.0       2.1
     327.0       1.5
     328.0       1.8
     329.0       1.0
     331.0       2.5
     332.0       1.6
     333.0      17.0
     334.0       4.0
     336.0       2.0
     337.0       1.0
     338.0       1.3
     339.0       1.1
     342.0       3.0
     343.0       1.9
     346.0       1.9
     347.0       3.4
     354.0       3.6
     355.0       1.6
     356.0       1.4
     362.0       7.1
     363.0       1.7
     364.0       1.1
     374.0       4.8
     375.0       1.3
     384.0       6.6
     385.0       1.7
     386.0       1.2
     414.0      12.0
     415.0       3.3
     416.0       1.0
     434.0       3.9
     435.0       1.3

in DMSO-d6