57-87-4

麦角固醇(57-87-4)Raman光谱

分子式:C28H44O

分子量: 396.66

InChI:InChI=1/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/s3

InChIKey: DNVPQKQSNYMLRS-OKEURRKZNA-N

Smiles:C[C@]12CC[C@]3([H])[C@]4(CC[C@H](O)CC4=CC=C3[C@]1([H])CC[C@]2([H])[C@H](C)/C=C/[C@H](C)C(C)C)C |&1:1,4,6,9,16,20,22,26,r|

Mass

MS-NW-1727          
ergosterol
C28H44O             (Mass of molecular ion:    396)

   Source Temperature: 230 °C
   Sample Temperature: 190 °C
   Direct, 75 eV

      17.0       1.0
      18.0       5.5
      27.0       6.4
      28.0       2.4
      29.0      11.1
      31.0       1.0
      39.0       5.1
      41.0      40.8
      42.0       2.7
      43.0      47.8
      44.0       1.7
      53.0       8.5
      54.0       1.4
      55.0      78.0
      56.0       4.1
      57.0      24.4
      58.0       1.1
      59.0       1.9
      65.0       4.0
      66.0       1.3
      67.0      26.2
      68.0       2.7
      69.0     100.0
      70.0       7.2
      71.0      10.1
      77.0      10.4
      78.0       2.3
      79.0      18.9
      80.0       2.8
      81.0      47.4
      82.0       6.3
      83.0      29.7
      84.0       2.3
      85.0       1.9
      91.0      24.7
      92.0       4.0
      93.0      22.9
      94.0       4.4
      95.0      24.1
      96.0       3.1
      97.0       9.0
      98.0       1.8
      99.0       1.3
     103.0       2.6
     104.0       2.1
     105.0      24.0
     106.0       4.1
     107.0      24.6
     108.0       4.4
     109.0      24.4
     110.0       3.1
     111.0       3.8
     115.0       7.8
     116.0       3.9
     117.0      12.4
     118.0       7.5
     119.0      25.6
     120.0       4.6
     121.0      10.9
     122.0       2.2
     123.0       8.4
     124.0       3.1
     125.0      14.6
     126.0       1.7
     127.0       3.2
     128.0      13.5
     129.0      15.6
     130.0       5.6
     131.0      19.8
     132.0       5.6
     133.0      15.1
     134.0       3.8
     135.0       7.6
     136.0       1.7
     137.0       4.4
     141.0      14.3
     142.0       9.6
     143.0      43.3
     144.0      11.7
     145.0      36.6
     146.0       7.5
     147.0      14.7
     148.0       2.6
     149.0       4.4
     150.0       1.5
     151.0       2.7
     152.0       2.0
     153.0       4.1
     154.0       3.6
     155.0      13.4
     156.0       7.0
     157.0      35.4
     158.0      16.2
     159.0      30.4
     160.0       6.2
     161.0       7.0
     162.0       1.7
     163.0       3.2
     164.0       1.7
     165.0       4.8
     166.0       2.6
     167.0       5.9
     168.0       4.1
     169.0      14.6
     170.0       7.1
     171.0      21.5
     172.0       6.0
     173.0       8.7
     174.0       2.2
     175.0      13.7
     176.0       4.7
     177.0       5.1
     178.0       2.7
     179.0       3.8
     180.0       2.5
     181.0       7.6
     182.0       4.2
     183.0      15.9
     184.0       5.7
     185.0      16.3
     186.0       6.4
     187.0       5.4
     188.0       2.7
     189.0       2.6
     191.0       1.8
     192.0       1.1
     193.0       2.9
     194.0       2.3
     195.0       8.8
     196.0       4.8
     197.0      20.1
     198.0       6.8
     199.0      17.8
     200.0       4.0
     201.0       4.1
     202.0       1.3
     203.0       1.6
     205.0       1.4
     207.0       2.4
     208.0       1.7
     209.0       8.4
     210.0       4.7
     211.0      28.8
     212.0       7.8
     213.0      14.8
     214.0       3.9
     215.0       3.7
     216.0       1.7
     217.0       7.4
     218.0       2.1
     219.0       1.5
     221.0       2.0
     222.0       1.5
     223.0       5.5
     224.0       4.2
     225.0       8.3
     226.0       8.0
     227.0      10.2
     228.0       3.7
     229.0       5.9
     230.0       2.6
     231.0       2.6
     232.0       1.4
     233.0       1.6
     234.0       1.1
     235.0       3.4
     236.0       2.5
     237.0      11.5
     238.0       5.4
     239.0       8.9
     240.0       2.9
     241.0       2.5
     242.0       1.4
     243.0       2.0
     244.0       3.2
     245.0       3.9
     246.0       2.2
     247.0       1.3
     249.0       2.8
     250.0       2.5
     251.0      17.3
     252.0       5.7
     253.0      50.2
     254.0      11.3
     255.0       7.8
     256.0       2.7
     257.0       3.1
     258.0       1.3
     265.0       3.1
     266.0       1.4
     267.0       3.4
     268.0       3.3
     269.0       6.6
     270.0       3.4
     271.0      24.7
     272.0       5.9
     273.0       2.4
     279.0       2.2
     280.0       1.6
     281.0       1.7
     283.0       1.7
     293.0       2.2
     295.0       1.2
     297.0       1.5
     298.0       1.0
     299.0       1.0
     300.0       1.0
     307.0       1.0
     309.0       1.8
     311.0       1.2
     323.0       1.4
     325.0       1.4
     335.0       3.5
     336.0       1.4
     337.0      33.3
     338.0      12.9
     339.0       4.1
     340.0       1.2
     353.0       1.9
     361.0       2.6
     362.0       2.0
     363.0      81.2
     364.0      23.9
     365.0       6.8
     366.0       1.7
     368.0       1.9
     376.0       5.0
     377.0       3.2
     378.0       9.7
     379.0       4.1
     380.0       2.9
     381.0       3.7
     382.0       1.2
     383.0       1.2
     392.0       1.1
     394.0       3.3
     395.0       1.7
     396.0      69.6
     397.0      22.0
     398.0       6.9
     399.0       1.5
     400.0       1.4