72-23-1

11-去氫皮質(zhì)甾酮(72-23-1)質(zhì)譜(MS)

分子式:C21H28O4

分子量: 344.44

InChI:InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1

InChIKey: FUFLCEKSBBHCMO-KJQYFISQSA-N

Smiles:C1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1=O)(C)[C@@H](C(=O)CO)CC3)CC2

¹³CNMR

IR1

IR2

Mass

MS-NW-7368          
21-hydroxy-4-pregnene-3,11,20-trione
C21H28O4            (Mass of molecular ion:    344)

   Source Temperature: 190 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      17.0       1.2
      18.0       4.6
      27.0      12.8
      28.0       2.2
      29.0      11.9
      31.0      21.8
      39.0      19.2
      40.0       4.5
      41.0      46.2
      42.0       2.7
      43.0      16.3
      45.0       1.1
      51.0       6.1
      52.0       4.0
      53.0      23.8
      54.0       2.9
      55.0      45.2
      56.0       2.4
      57.0       3.1
      63.0       2.3
      64.0       1.5
      65.0      14.5
      66.0       5.4
      67.0      27.9
      68.0       5.4
      69.0      10.5
      70.0       1.0
      71.0       2.4
      75.0       2.3
      77.0      35.8
      78.0      10.3
      79.0      41.9
      80.0       8.2
      81.0      38.2
      82.0       4.0
      83.0       4.6
      85.0       1.8
      86.0       2.8
      86.5       1.2
      87.0       2.3
      89.0       1.7
      90.0       1.2
      91.0      56.2
      92.0       8.8
      93.0      24.2
      93.5       2.3
      94.0       5.3
      95.0      30.6
      96.0       4.2
      97.0       5.4
      99.0       1.2
     100.0       1.6
     100.5       1.7
     101.0       2.0
     102.0       1.3
     103.0       6.5
     104.0       4.1
     105.0      33.9
     106.0       8.4
     106.5       1.5
     107.0      22.8
     108.0       6.0
     109.0       9.7
     110.0       1.8
     111.0       2.1
     115.0       9.7
     116.0       4.5
     117.0      13.6
     118.0       4.1
     119.0      20.0
     120.0       6.3
     121.0      48.6
     122.0      45.4
     123.0      16.7
     124.0       2.9
     125.0       2.5
     127.0       2.5
     128.0       6.7
     128.5       1.0
     129.0       8.2
     130.0       3.4
     131.0      12.6
     132.0       4.3
     133.0      22.8
     134.0      10.2
     135.0      18.1
     136.0       6.5
     137.0       5.2
     138.0       1.0
     139.0       2.2
     141.0       3.5
     142.0       2.5
     142.5       2.0
     143.0       8.8
     144.0       3.0
     145.0      14.4
     146.0       4.0
     147.0      31.8
     148.0       6.2
     149.0      12.9
     150.0       2.3
     151.0       7.4
     152.0       1.7
     153.0       1.8
     154.0       1.0
     155.0       3.1
     156.0       1.3
     156.5       1.1
     157.0       5.4
     158.0       2.4
     159.0      15.9
     160.0       7.3
     161.0      30.1
     162.0       7.9
     163.0      18.8
     164.0       3.0
     165.0       2.3
     167.0       1.3
     169.0       2.6
     170.0       1.0
     171.0       9.8
     172.0       2.6
     173.0      11.5
     174.0       3.4
     175.0       6.1
     176.0       2.1
     177.0       5.5
     178.0       1.3
     179.0       1.1
     181.0       1.4
     183.0       3.2
     184.0       1.1
     185.0       4.1
     186.0       2.9
     187.0       6.0
     188.0       2.2
     189.0      13.7
     190.0       2.6
     191.0       3.0
     193.0       1.3
     195.0       2.8
     197.0       3.1
     198.0       1.1
     199.0       4.0
     200.0       1.7
     201.0       3.1
     202.0       1.4
     203.0       1.5
     205.0       1.4
     207.0       2.2
     208.0       2.9
     209.0       7.1
     210.0       1.5
     211.0       3.4
     212.0       1.2
     213.0       3.2
     214.0       1.2
     215.0       3.9
     216.0       1.0
     222.0       2.5
     223.0       4.9
     224.0       1.4
     225.0       5.4
     226.0       1.6
     227.0       9.0
     228.0       2.2
     229.0       2.5
     230.0       1.1
     237.0       1.5
     239.0       5.1
     240.0       1.6
     241.0       7.3
     242.0       2.3
     243.0       6.2
     244.0       1.7
     249.0       2.5
     250.0       1.1
     251.0       1.3
     255.0       1.6
     257.0       5.5
     258.0       4.1
     259.0       1.9
     265.0       1.0
     267.0      23.0
     268.0       5.4
     269.0       1.7
     271.0       1.4
     273.0       1.4
     283.0       2.0
     284.0       1.6
     285.0      63.1
     286.0      16.2
     287.0       4.0
     288.0       1.5
     297.0       1.3
     300.0       1.2
     301.0       2.1
     302.0       2.9
     311.0       1.7
     312.0       1.6
     313.0     100.0
     314.0      22.6
     315.0       5.1
     316.0       2.3
     326.0       1.0
     327.0       1.1
     328.0       1.1
     329.0       3.5
     330.0       8.2
     331.0       2.2
     342.0       1.2
     344.0      28.1
     345.0       7.3
     346.0       1.9
     358.0       1.7
     360.0       1.0

in CDCl3