53-02-1

氧戊環(huán)(53-02-1)質(zhì)譜(MS)

分子式:C21H34O5

分子量: 366.49

InChI:InChI=1/C21H34O5/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/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19+,20+,21+/s3

InChIKey: AODPIQQILQLWGS-BEMFXAECNA-N

Smiles:[C@@]12([H])CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@]1([H])[C@@]3(C)CC[C@@H](O)C[C@@]3([H])CC[C@@]21[H] |&1:0,4,10,13,15,17,21,24,28,r|

IR1

IR2

Mass

MS-NW-7342          
3alpha,11beta,17alpha,21-tetrahydroxy-5beta-pregnan-20-one
C21H34O5            (Mass of molecular ion:    366)

   Source Temperature: 170 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      17.0       1.3
      18.0       5.6
      27.0       4.9
      28.0       3.6
      29.0      11.9
      30.0       5.5
      31.0      14.9
      32.0       1.9
      39.0       6.7
      40.0       2.3
      41.0      44.6
      42.0       5.8
      43.0      36.3
      44.0       2.9
      45.0       3.5
      51.0       1.5
      52.0       1.1
      53.0      14.2
      54.0       2.6
      55.0      44.4
      56.0       3.5
      57.0      14.7
      58.0       2.4
      59.0       1.9
      60.0       6.1
      65.0       7.1
      66.0       3.3
      67.0      38.1
      68.0       6.7
      69.0      20.6
      70.0       7.0
      71.0       8.2
      72.0       1.4
      73.0       1.8
      75.0       1.2
      77.0      20.0
      78.0       4.5
      79.0      39.1
      80.0       7.9
      81.0      42.9
      82.0       5.8
      83.0      14.1
      84.0       5.5
      85.0       4.2
      86.0       2.0
      87.0       2.4
      89.0       1.5
      91.0      39.2
      92.0       8.4
      93.0      41.2
      94.0      15.3
      95.0      39.4
      96.0       7.6
      97.0      19.4
      98.0       3.9
      99.0       3.0
     100.0       2.3
     101.0       1.9
     102.0       1.3
     103.0       4.8
     104.0       3.4
     105.0      40.3
     106.0      16.2
     107.0      46.8
     108.0      15.0
     109.0      24.3
     110.0       7.1
     111.0       7.4
     112.0       2.0
     113.0       1.7
     114.0       1.8
     115.0       5.1
     116.0       4.1
     117.0      12.2
     118.0      11.6
     119.0      30.7
     120.0      15.7
     121.0      25.7
     122.0       9.6
     123.0      12.0
     124.0       6.6
     125.0       4.8
     126.0       2.0
     127.0       2.6
     128.0       4.7
     129.0       8.3
     130.0       4.4
     131.0      23.9
     132.0      11.3
     133.0      25.3
     134.0      11.9
     135.0      15.8
     136.0       5.4
     137.0       6.8
     138.0       3.1
     139.0       2.6
     140.0       1.1
     141.0       3.4
     142.0       2.8
     143.0      13.8
     144.0       9.3
     145.0      29.5
     146.0      11.5
     147.0      24.2
     148.0       8.6
     149.0      16.2
     150.0       4.2
     151.0       4.7
     152.0       1.7
     153.0       1.7
     154.0       1.4
     155.0       4.2
     156.0       3.8
     157.0      18.4
     158.0       8.8
     159.0      25.5
     160.0      11.2
     161.0      15.4
     162.0       5.4
     163.0      10.7
     164.0       2.9
     165.0       4.0
     166.0       1.4
     167.0       1.5
     168.0       1.1
     169.0       6.1
     170.0       3.3
     171.0      17.3
     172.0      11.8
     173.0      19.0
     174.0      38.6
     175.0      18.5
     176.0       4.7
     177.0       8.1
     178.0       3.0
     179.0       2.4
     180.0       1.2
     181.0       2.4
     182.0       2.8
     183.0       5.5
     184.0       2.9
     185.0      14.6
     186.0       7.6
     187.0      11.3
     188.0       5.8
     189.0       7.0
     190.0       3.3
     191.0       3.7
     192.0       2.4
     193.0       1.7
     195.0       3.5
     196.0       1.6
     197.0       8.8
     198.0       3.6
     199.0      13.4
     200.0       6.3
     201.0       9.9
     202.0       4.1
     203.0       4.5
     204.0       2.7
     205.0       2.6
     206.0       1.5
     207.0       1.5
     208.0       1.1
     209.0       3.4
     210.0       1.9
     211.0      13.6
     212.0       7.3
     213.0      53.9
     214.0      15.2
     215.0      15.6
     216.0       7.1
     217.0       6.8
     218.0       3.3
     219.0       6.2
     220.0       1.6
     221.0       1.9
     222.0       1.2
     223.0       2.0
     224.0       2.3
     225.0       5.4
     226.0      19.5
     227.0      26.4
     228.0      79.4
     229.0      23.9
     230.0       5.7
     231.0      12.4
     232.0      10.4
     233.0       5.3
     234.0       1.8
     235.0       1.9
     236.0       1.1
     237.0       4.1
     238.0       2.2
     239.0       4.4
     240.0       2.6
     241.0       4.1
     242.0       3.7
     243.0       5.9
     244.0       7.2
     245.0       9.0
     246.0     100.0
     247.0      20.5
     248.0       3.4
     249.0       1.8
     251.0       3.8
     252.0       3.2
     253.0      27.7
     254.0       7.9
     255.0      10.1
     256.0       4.3
     257.0       4.1
     258.0       4.4
     259.0       3.3
     260.0       2.3
     261.0       2.2
     262.0       3.7
     263.0       1.6
     264.0       1.3
     265.0       1.3
     266.0       1.2
     267.0       3.1
     268.0       1.4
     269.0       5.6
     270.0       8.6
     271.0      53.6
     272.0      15.3
     273.0      10.0
     274.0       4.4
     275.0       2.9
     276.0       3.5
     277.0       1.3
     279.0       2.6
     281.0       5.9
     282.0       6.3
     283.0       5.6
     284.0       3.2
     285.0       3.7
     286.0       1.4
     287.0       2.5
     288.0       5.8
     289.0      21.8
     290.0       6.1
     291.0       1.2
     292.0       1.3
     294.0       2.3
     297.0       4.2
     298.0       1.7
     299.0       7.1
     300.0      10.2
     301.0       7.1
     302.0       3.0
     303.0       2.4
     306.0      12.9
     307.0       6.8
     308.0       1.3
     312.0       9.4
     313.0       2.9
     315.0       5.3
     316.0       1.9
     317.0       2.7
     318.0       5.8
     319.0       5.6
     320.0       1.9
     330.0      10.0
     331.0       2.8
     332.0       1.0
     333.0       2.1
     334.0       1.5
     336.0       8.9
     337.0       2.0
     348.0       7.7
     349.0       1.9
     366.0      16.9
     367.0       4.4

KBr disc