915-05-9

Β-谷甾醇乙酸酯(915-05-9)红外图谱(IR3)

分子式:C31H52O2

分子量: 456.74

InChI:InChI=1/C31H52O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h11,20-21,23,25-29H,8-10,12-19H2,1-7H3/t21-,23-,25+,26+,27-,28+,29+,30+,31-/s3

InChIKey: PBWOIPCULUXTNY-BDCHFKSGNA-N

Smiles:[C@@]12([H])CC=C3C[C@@H](OC(=O)C)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 |&1:0,6,13,15,19,21,24,26,30,r|

Mass

MS-NW-2327          
5-stigmasten-3beta-yl acetate
C31H52O2            (Mass of molecular ion:    456)

   Source Temperature: 250 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      14.0       2.2
      15.0       7.1
      16.0       1.0
      17.0       1.3
      18.0       6.1
      27.0       7.4
      28.0       2.2
      29.0      17.5
      39.0       5.7
      40.0       1.2
      41.0      50.6
      42.0       5.5
      43.0     100.0
      44.0       3.3
      45.0      15.3
      53.0       8.5
      54.0       1.5
      55.0      68.3
      56.0       5.1
      57.0      54.2
      58.0       2.4
      60.0      11.3
      65.0       4.0
      66.0       1.6
      67.0      39.8
      68.0       4.8
      69.0      40.9
      70.0       3.5
      71.0      40.7
      72.0       2.3
      77.0      11.8
      78.0       3.9
      79.0      31.6
      80.0       6.1
      81.0      99.7
      82.0       9.0
      83.0      28.2
      84.0       3.2
      85.0      25.3
      86.0       1.8
      91.0      40.4
      92.0      11.4
      93.0      44.7
      94.0      12.8
      95.0      56.4
      96.0       6.5
      97.0      22.9
      98.0       2.3
      99.0       5.0
     103.0       2.8
     104.0       3.9
     105.0      50.6
     106.0      22.1
     107.0      55.7
     108.0      24.4
     109.0      37.7
     110.0       5.6
     111.0      14.5
     112.0       1.4
     113.0       1.7
     115.0       4.9
     116.0       2.8
     117.0      17.2
     118.0      11.2
     119.0      30.7
     120.0      37.8
     121.0      53.6
     122.0      13.9
     123.0      18.2
     124.0       3.5
     125.0       7.1
     127.0       2.0
     128.0       5.6
     129.0      10.7
     130.0       5.7
     131.0      29.4
     132.0       8.6
     133.0      39.7
     134.0      13.7
     135.0      32.5
     136.0       8.1
     137.0       9.5
     138.0       2.5
     139.0       4.2
     141.0       4.5
     142.0       4.6
     143.0      24.6
     144.0      11.5
     145.0      78.2
     146.0      32.8
     147.0      95.6
     148.0      24.9
     149.0      23.3
     150.0       3.4
     151.0       4.7
     153.0       1.1
     155.0       3.6
     156.0       2.9
     157.0      15.0
     158.0      16.4
     159.0      36.5
     160.0      32.5
     161.0      32.2
     162.0       9.9
     163.0      20.9
     164.0       3.1
     165.0       3.9
     167.0       1.1
     169.0       2.7
     170.0       1.8
     171.0       8.1
     172.0       4.6
     173.0      13.7
     174.0       6.6
     175.0       9.6
     176.0       3.3
     177.0      12.9
     178.0       2.3
     179.0       2.6
     183.0       2.5
     184.0       1.4
     185.0       8.8
     186.0       3.6
     187.0       6.5
     188.0       2.2
     189.0       4.5
     190.0       1.5
     191.0       6.7
     192.0       1.3
     193.0       1.9
     195.0       1.0
     197.0       4.7
     198.0       2.3
     199.0      11.0
     200.0       6.5
     201.0      11.3
     202.0       4.1
     203.0       2.7
     205.0       3.4
     206.0       1.1
     207.0       2.8
     211.0       7.4
     212.0       4.4
     213.0      32.6
     214.0      10.4
     215.0       9.6
     216.0       3.8
     217.0       2.1
     219.0       3.8
     220.0       4.4
     221.0       3.6
     225.0       1.3
     226.0       2.3
     227.0       5.4
     228.0      11.1
     229.0       7.2
     230.0       2.4
     231.0       1.6
     232.0       1.0
     233.0       4.3
     234.0       5.4
     235.0       2.1
     239.0       2.6
     240.0       1.4
     241.0       3.9
     242.0       1.6
     243.0       1.0
     245.0       1.0
     246.0       1.0
     247.0       2.9
     248.0       1.0
     251.0       1.3
     253.0       9.3
     254.0       5.1
     255.0      54.0
     256.0      12.3
     257.0       8.2
     258.0       1.7
     259.0       2.9
     260.0       3.9
     261.0      18.1
     262.0       4.5
     267.0       1.0
     269.0       1.0
     273.0       4.6
     274.0      16.6
     275.0      24.7
     276.0       6.2
     277.0       1.0
     279.0       1.3
     281.0       1.8
     282.0       1.8
     283.0       8.3
     284.0       2.8
     285.0       1.3
     286.0       1.2
     287.0       2.6
     288.0      16.7
     289.0       5.7
     290.0       1.2
     296.0       3.3
     297.0       1.3
     302.0       1.7
     303.0       1.1
     340.0       1.5
     342.0       1.0
     353.0       1.3
     354.0       2.2
     367.0      10.4
     368.0       5.7
     369.0       2.0
     379.0       1.3
     380.0       4.2
     381.0      13.8
     382.0      62.1
     383.0      20.0
     384.0       4.7
     394.0       9.4
     395.0       3.7
     396.0      79.6
     397.0      25.6
     398.0       6.3
     399.0       1.2

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₃₁ H₅₂ O₂	0.046 g : 0.5 ml CDCl₃
5-stigmasten-3beta-yl acetate

    Assign.     Shift(ppm)

      A             5.37
      B             4.61
      C             2.32
      D             2.024
      E          2.15 to 0.71
      F             1.02
      G             0.68

     Hz     ppm     Int.

    211.56   2.363     78
    211.06   2.357     80
    203.63   2.274     72
    181.31   2.025   1000
    177.75   1.985     77
    177.06   1.977     77
    176.63   1.973     79
    176.06   1.966     78
    175.19   1.957     83
    174.50   1.949     84
    172.81   1.930    101
    171.63   1.917     96
    171.31   1.913     96
    167.88   1.875     54
    167.31   1.869     48
    166.38   1.858     49
    165.88   1.853     48
    165.50   1.848     49
    162.94   1.820    106
    162.63   1.816    106
    162.06   1.810    107
    160.56   1.793    118
    155.94   1.742     58
    155.50   1.737     55
    154.69   1.728     52
    154.38   1.724     52
    153.94   1.719     52
    153.00   1.709     51
    152.63   1.705     56
    151.56   1.693     63
    150.63   1.682     58
    150.31   1.679     57
    150.00   1.675     59
    148.38   1.657     78
    145.56   1.626    116
    145.00   1.620    117
    142.13   1.587    106
    141.69   1.583    107
    141.19   1.577    106
    140.75   1.572    105
    140.06   1.564    102
    138.63   1.548     97
    138.25   1.544     96
    137.88   1.540     95
    137.56   1.536     95
    135.38   1.512    127
    135.00   1.508    129
    134.31   1.500    123
    131.44   1.468    126
    131.06   1.464    124
    130.94   1.463    124
    130.38   1.456    123
    129.69   1.449    119
    129.25   1.444    119
    128.94   1.440    122
    125.88   1.406    112
    125.06   1.397    116
    124.63   1.392    116
    122.44   1.368    131
    121.63   1.359    126
    121.31   1.355    127
    120.88   1.350    127
    116.56   1.302    103
    116.06   1.296    103
    115.38   1.289    108
    112.44   1.256    178
    111.56   1.246    162
    110.94   1.239    154
    110.00   1.229    154
    109.63   1.225    155
    109.31   1.221    154
    108.69   1.214    153
    106.31   1.188    209
    103.63   1.158    185
    103.25   1.153    184
    101.69   1.136    197
    101.19   1.130    194
     98.50   1.100    152
     98.19   1.097    150
     97.63   1.091    151
     96.94   1.083    153
     96.63   1.079    154
     96.00   1.072    152
     95.50   1.067    153
     95.13   1.063    152
     94.69   1.058    151
     91.31   1.020    707
     85.19   0.952    283
     82.31   0.920    212
     79.56   0.889    355
     78.38   0.876    382
     76.06   0.850    408
     73.00   0.816    271
     71.50   0.799    293
     69.63   0.778    271
     66.88   0.747    138
     63.81   0.713     47
     60.94   0.681    585

CCl4 solution