53-05-4

四氫可的松(53-05-4)核磁圖(¹³CNMR)

分子式:C21H32O5

分子量: 364.48

InChI:InChI=1/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/s3

InChIKey: SYGWGHVTLUBCEM-SOZOSRSRNA-N

Smiles:C[C@]12CC(=O)[C@]3([H])[C@]4(CC[C@@H](O)C[C@@]4([H])CC[C@@]3([H])[C@]1([H])CC[C@]2(O)C(=O)CO)C |&1:1,5,7,10,13,17,19,23,r|

¹³CNMR

IR1

IR2

Mass

MS-NW-7364          
3alpha,17alpha,21-trihydroxy-5beta-pregnane-11,20-dione
C21H32O5            (Mass of molecular ion:    364)

   Source Temperature: 200 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      17.0       1.4
      18.0       5.5
      27.0      10.8
      28.0       4.9
      29.0      19.1
      30.0       5.7
      31.0      26.3
      32.0       2.1
      39.0      16.7
      40.0       5.1
      41.0      72.5
      42.0      11.6
      43.0      50.2
      44.0       4.6
      45.0       4.8
      50.0       1.0
      51.0       4.5
      52.0       2.6
      53.0      30.7
      54.0       5.7
      55.0      59.2
      56.0       4.5
      57.0      18.2
      58.0       2.2
      59.0       2.2
      60.0       7.4
      61.0       1.3
      63.0       1.8
      64.0       1.2
      65.0      14.4
      66.0       6.8
      67.0      59.9
      68.0      15.6
      69.0      26.7
      70.0       4.8
      71.0       7.1
      72.0       1.2
      73.0       1.6
      74.0       1.4
      75.0       1.7
      77.0      39.2
      78.0       9.7
      79.0      68.8
      80.0      12.2
      81.0      54.8
      82.0      10.3
      83.0      14.0
      84.0       4.1
      85.0       3.6
      86.0       2.2
      87.0       2.7
      88.0       1.8
      89.0       1.2
      90.0       1.1
      91.0      64.8
      92.0      13.0
      93.0      68.1
      94.0      26.5
      95.0      45.0
      96.0      11.7
      97.0      24.1
      98.0       4.0
      99.0       2.9
     100.0       1.3
     101.0       1.9
     102.0       1.5
     103.0       6.0
     104.0       5.5
     105.0      55.5
     106.0      18.1
     107.0      61.3
     108.0      28.0
     109.0      39.6
     110.0      10.2
     111.0      10.9
     112.0       1.7
     113.0       2.0
     114.0       1.2
     115.0       7.1
     116.0       4.9
     117.0      12.8
     118.0      11.6
     119.0      34.5
     120.0      13.6
     121.0      56.8
     122.0      21.3
     123.0      23.6
     124.0       8.1
     125.0       7.6
     126.0       2.5
     127.0       3.2
     128.0       4.3
     129.0       8.1
     130.0       4.4
     131.0      19.4
     132.0       6.4
     133.0      27.0
     134.0      10.1
     135.0      25.4
     136.0      13.0
     137.0      11.1
     138.0       4.5
     139.0       8.3
     140.0       1.8
     141.0       3.3
     142.0       3.0
     143.0       8.5
     144.0       4.5
     145.0      23.2
     146.0       7.2
     147.0      47.2
     148.0      12.3
     149.0      22.8
     150.0      18.7
     151.0       7.9
     152.0       3.3
     153.0       3.5
     154.0       1.3
     155.0       4.2
     156.0       3.4
     157.0      10.2
     158.0       4.3
     159.0      17.5
     160.0       8.9
     161.0      26.1
     162.0       7.5
     163.0      15.8
     164.0       3.8
     165.0      11.6
     166.0       2.8
     167.0       2.9
     168.0       1.4
     169.0       4.9
     170.0       2.6
     171.0       9.2
     172.0       5.0
     173.0      17.9
     174.0       8.5
     175.0      23.8
     176.0       8.2
     177.0      10.6
     178.0       9.6
     179.0       5.2
     180.0       3.4
     181.0       2.6
     182.0       1.3
     183.0       4.8
     184.0       2.6
     185.0       8.1
     186.0       3.9
     187.0      13.5
     188.0       5.9
     189.0       7.6
     190.0       4.2
     191.0      24.6
     192.0       5.7
     193.0       8.4
     194.0       2.3
     195.0       7.4
     196.0       2.2
     197.0       4.7
     198.0       2.2
     199.0       7.4
     200.0       3.3
     201.0      10.3
     202.0       5.1
     203.0       4.7
     204.0       3.1
     205.0       6.1
     206.0       2.1
     207.0       2.6
     208.0       5.0
     209.0       5.3
     210.0       2.2
     211.0      10.3
     212.0       4.0
     213.0       8.1
     214.0       3.9
     215.0      12.6
     216.0       6.3
     217.0       6.3
     218.0       2.4
     219.0       3.0
     220.0       2.9
     221.0      14.0
     222.0       3.3
     223.0       3.3
     224.0       3.8
     225.0       8.2
     226.0       8.5
     227.0      14.0
     228.0       6.1
     229.0      24.4
     230.0      22.8
     231.0       7.1
     232.0      24.4
     233.0       7.5
     234.0       2.5
     235.0       3.9
     236.0       1.2
     237.0       2.1
     238.0       2.9
     239.0       3.8
     240.0       3.2
     241.0      30.9
     242.0      14.7
     243.0     100.0
     244.0      30.3
     245.0       8.4
     246.0       2.7
     247.0       2.3
     248.0       3.1
     249.0       2.8
     250.0       1.9
     251.0       9.5
     252.0       3.3
     253.0       5.9
     254.0       3.5
     255.0       3.2
     256.0       2.9
     257.0       2.8
     258.0       4.8
     259.0       5.3
     260.0       3.5
     261.0      21.2
     262.0      13.8
     263.0       3.4
     264.0       1.6
     265.0       1.3
     267.0       4.7
     268.0       5.0
     269.0      13.6
     270.0       4.8
     271.0      18.6
     272.0       5.6
     273.0       2.7
     274.0       5.7
     275.0       2.2
     276.0       2.5
     277.0       2.0
     279.0       1.4
     280.0       2.1
     281.0       1.6
     282.0       1.7
     283.0       3.2
     284.0       1.6
     285.0       5.6
     286.0      16.2
     287.0      50.7
     288.0      11.5
     289.0       3.4
     290.0       1.6
     291.0       1.1
     292.0       6.6
     293.0       1.6
     295.0       2.7
     296.0       1.5
     297.0       2.4
     298.0       4.1
     299.0      14.6
     300.0       4.8
     301.0       8.6
     302.0       2.5
     303.0       1.8
     304.0      12.7
     305.0       9.7
     306.0       1.9
     310.0       3.6
     311.0       1.5
     313.0       6.7
     314.0       3.4
     315.0       2.3
     316.0      12.0
     317.0       8.4
     318.0       2.8
     319.0       1.4
     328.0      13.2
     329.0       4.4
     330.0       1.7
     331.0       6.9
     332.0       3.0
     333.0       1.0
     334.0       8.4
     335.0       2.2
     346.0      34.8
     347.0       9.0
     348.0       2.6
     349.0       1.1
     364.0      40.6
     365.0      10.6
     366.0       1.6

in CDCl3