19466-47-8

豆甾烷醇(19466-47-8)红外图谱(IR2)

CAS:19466-47-8

分子式:C29H52O

分子量: 416.72

InChI:InChI=1/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/s3

InChIKey: LGJMUZUPVCAVPU-FNTHTIGCNA-N

Smiles:[C@@]12([H])CC[C@@]3([H])C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CC[C@@H](CC)C(C)C |&1:0,4,7,11,13,17,19,22,24,28,r|

¹³CNMR

IR1

IR2

Mass

MS-NW-9571          
(+)-stigmastan-3beta-ol
C29H52O             (Mass of molecular ion:    416)

   Source Temperature: 210 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      17.0       1.6
      18.0       8.4
      27.0       1.7
      28.0       1.7
      29.0       6.0
      39.0       1.7
      41.0      18.5
      42.0       1.9
      43.0      39.4
      44.0       1.6
      45.0       1.4
      53.0       3.5
      54.0       1.2
      55.0      34.0
      56.0       2.9
      57.0      24.7
      58.0       2.0
      59.0       4.5
      65.0       1.6
      67.0      23.3
      68.0       7.8
      69.0      25.4
      70.0       4.0
      71.0      15.9
      72.0       2.2
      77.0       5.3
      78.0       1.4
      79.0      20.9
      80.0       5.3
      81.0      42.3
      82.0      10.9
      83.0      17.3
      84.0       8.5
      85.0      12.1
      86.0       1.5
      87.0       1.4
      91.0      16.0
      92.0       4.8
      93.0      29.9
      94.0      13.6
      95.0      45.0
      96.0       7.6
      97.0      16.3
      98.0       6.9
      99.0       5.2
     100.0       1.9
     101.0       2.2
     103.0       1.1
     104.0       1.2
     105.0      19.3
     106.0      13.5
     107.0      45.2
     108.0      43.8
     109.0      32.7
     110.0       7.4
     111.0      13.8
     112.0       2.3
     113.0       3.3
     114.0       1.1
     115.0       2.3
     117.0       3.5
     118.0       2.5
     119.0      17.1
     120.0      12.1
     121.0      34.1
     122.0      24.1
     123.0      25.6
     124.0      16.7
     125.0       7.6
     126.0       1.4
     127.0       2.9
     128.0       3.7
     129.0       1.9
     131.0       6.3
     132.0       2.6
     133.0      16.4
     134.0      12.7
     135.0      24.8
     136.0      13.5
     137.0      11.6
     138.0       6.7
     139.0       3.0
     140.0       1.2
     141.0       2.7
     142.0       1.3
     143.0       2.1
     144.0       1.4
     145.0      11.6
     146.0       4.4
     147.0      24.8
     148.0      13.9
     149.0      23.2
     150.0       5.0
     151.0       5.6
     152.0       1.7
     153.0       1.4
     155.0       1.6
     157.0       2.0
     158.0       1.1
     159.0       8.8
     160.0       6.4
     161.0      18.7
     162.0       9.8
     163.0      10.9
     164.0       4.8
     165.0      38.7
     166.0      17.4
     167.0       4.4
     171.0       1.6
     173.0       7.9
     174.0       4.4
     175.0      10.5
     176.0       6.2
     177.0       5.9
     178.0       5.9
     179.0       3.3
     180.0       1.5
     185.0       1.5
     187.0       6.1
     188.0       4.3
     189.0       6.7
     190.0       9.4
     191.0       6.9
     192.0       4.3
     193.0       2.4
     194.0       1.4
     197.0       1.0
     199.0       2.1
     200.0       1.0
     201.0      12.8
     202.0       4.6
     203.0       8.8
     204.0       3.8
     205.0       3.9
     206.0       4.6
     207.0       2.0
     211.0       1.0
     213.0       3.3
     214.0       1.7
     215.0      90.7
     216.0      41.8
     217.0      37.3
     218.0       8.8
     219.0      10.8
     220.0       3.9
     221.0       1.6
     222.0       1.3
     227.0       1.3
     228.0       1.0
     229.0       5.4
     230.0      12.7
     231.0      19.6
     232.0      12.4
     233.0     100.0
     234.0      72.3
     235.0      12.9
     236.0       2.8
     241.0       1.8
     242.0       1.0
     243.0       3.4
     244.0       1.9
     245.0       2.0
     246.0       4.0
     247.0       3.5
     248.0      17.7
     249.0       4.3
     250.0       1.0
     255.0       4.6
     256.0       2.6
     257.0      18.2
     258.0       5.3
     259.0       3.1
     260.0       2.9
     261.0       3.3
     262.0       2.8
     263.0       1.1
     269.0       1.0
     271.0       3.1
     272.0       2.5
     273.0       9.7
     274.0       6.2
     275.0       4.4
     276.0       6.8
     277.0       2.5
     283.0       1.6
     285.0       6.0
     286.0       2.0
     287.0       2.4
     288.0       2.1
     289.0       2.4
     290.0      10.9
     291.0       3.8
     292.0       1.5
     298.0       1.4
     299.0       2.2
     300.0       3.8
     301.0       5.5
     302.0       5.0
     303.0       5.6
     304.0       2.5
     305.0       1.0
     313.0       1.0
     314.0       1.6
     315.0       2.1
     316.0       6.8
     317.0       4.0
     318.0       6.5
     319.0       1.9
     327.0       1.1
     328.0       1.0
     329.0       2.2
     330.0       3.7
     331.0       1.8
     332.0       1.2
     341.0       1.4
     342.0       1.3
     343.0       1.6
     344.0       4.9
     345.0       3.1
     346.0       1.2
     355.0       2.0
     356.0       1.5
     357.0       1.2
     359.0       3.0
     360.0       1.5
     362.0       1.0
     369.0       6.4
     370.0       2.6
     371.0       1.3
     372.0       1.1
     373.0       1.3
     374.0       1.5
     383.0       9.8
     384.0       8.9
     385.0       3.6
     386.0       1.7
     387.0       9.0
     388.0       3.7
     389.0       1.0
     398.0      11.1
     399.0       4.5
     400.0       4.4
     401.0      15.7
     402.0      28.5
     403.0       8.3
     404.0       1.4
     414.0       4.0
     415.0       1.7
     416.0      46.8
     417.0      14.8
     418.0       2.5

in CDCl3