467-55-0

?？录獙?467-55-0)Raman光譜

分子式:C27H42O4

分子量: 430.62

InChI:InChI=1/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-22,24,28H,5-14H2,1-4H3/t15-,16+,17+,18+,19-,20+,21+,22+,24+,25+,26-,27-/s3

InChIKey: QOLRLLFJMZLYQJ-DLLIZKNUNA-N

Smiles:[C@]12(C)C(=O)C[C@]3([H])[C@@]4(C)CC[C@H](O)C[C@]4([H])CC[C@@]3([H])[C@]1([H])C[C@]1([H])O[C@@]3(OC[C@H](C)CC3)[C@@H](C)[C@]21[H] |&1:0,5,7,11,14,18,20,23,26,29,33,35,r|

Mass

MS-NW-2420          
(25R)-3beta-hydroxy-5alpha-spirostan-12-one
C27H42O4            (Mass of molecular ion:    430)

   Source Temperature: 250 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      18.0       4.3
      27.0       1.4
      28.0       1.0
      29.0       3.6
      39.0       1.9
      41.0      11.0
      42.0       2.4
      43.0       7.7
      53.0       2.6
      55.0      11.6
      56.0       1.6
      57.0       4.2
      65.0       1.0
      67.0       6.0
      68.0       1.4
      69.0      11.6
      70.0       1.6
      71.0       1.1
      77.0       2.8
      79.0       5.9
      80.0       1.3
      81.0       7.3
      82.0       1.1
      83.0       2.1
      85.0       1.6
      91.0       5.9
      92.0       1.1
      93.0       7.5
      94.0       1.7
      95.0       5.5
      96.0       1.3
      97.0       3.5
      99.0       3.8
     105.0       4.8
     106.0       1.6
     107.0       7.3
     108.0       5.0
     109.0       8.8
     110.0       2.1
     111.0       1.7
     115.0       3.5
     117.0       1.3
     119.0       3.8
     120.0       1.4
     121.0       4.6
     122.0       3.8
     123.0       2.9
     124.0       2.7
     125.0       2.1
     126.0      32.6
     127.0       3.2
     131.0       1.8
     133.0       2.7
     134.0       2.0
     135.0       3.1
     136.0       4.8
     137.0       2.8
     138.0       1.3
     139.0     100.0
     140.0      11.4
     141.0       1.1
     143.0       1.1
     144.0       1.2
     145.0       2.1
     147.0       5.0
     148.0       1.4
     149.0       1.8
     150.0       1.0
     151.0       1.2
     157.0       1.1
     159.0       2.0
     160.0       1.0
     161.0       2.1
     163.0       1.9
     165.0       2.8
     166.0       1.1
     167.0       3.1
     171.0       1.0
     172.0       1.2
     173.0       2.2
     175.0       1.5
     181.0       1.5
     187.0       1.0
     193.0       1.1
     196.0       1.2
     209.0       1.2
     221.0       1.0
     255.0       1.3
     271.0       1.4
     273.0       7.4
     274.0       1.5
     287.0       1.5
     288.0       1.2
     298.0       1.3
     314.0       1.0
     315.0       1.1
     316.0       7.5
     317.0       3.4
     343.0       1.2
     358.0       2.6
     430.0       2.0

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₇ H₄₂ O₄	saturated in CDCl₃
(25R)-3beta-hydroxy-5alpha-spirostan-12-one

    Assign.     Shift(ppm)

      A             4.340
      B             3.598
      C             3.487
      D             3.348
      E             2.513
      F     *1      2.400
      G     *1      2.226
      J             2.114
      K             1.91
      L             1.77
      P             1.061
      Q             1.047
      R             0.902
      S             0.790
     
     PARTIALLY ASSIGNED BY C-H COSY.

     Hz     ppm     Int.

   1746.34   4.370     30
   1740.36   4.355     45
   1739.01   4.352     61
   1733.03   4.337     60
   1730.35   4.330     59
   1724.37   4.315     43
   1437.38   3.597     49
   1398.07   3.499     43
   1391.48   3.482     59
   1348.75   3.375     86
   1337.77   3.348    143
   1326.90   3.321     63
   1012.33   2.534     90
   1005.49   2.516    103
   1003.54   2.512    100
    996.83   2.495     92
    974.61   2.439     60
    960.45   2.404    106
    947.14   2.370     90
    898.19   2.248     86
    893.19   2.235     89
    883.91   2.212     62
    878.91   2.200     61
    852.05   2.132     48
    848.63   2.124     30
    845.46   2.116     79
    842.16   2.108     38
    841.19   2.105     38
    838.13   2.098     52
    770.14   1.928     36
    766.60   1.919     41
    759.16   1.900     41
    755.49   1.891     42
    734.38   1.838     41
    733.76   1.837     41
    732.79   1.834     41
    731.08   1.830     44
    730.10   1.827     42
    728.03   1.822     38
    727.17   1.820     38
    719.85   1.802     96
    716.80   1.794     95
    713.01   1.785     89
    707.03   1.770    511
    699.46   1.751    142
    692.50   1.733     88
    689.82   1.727     46
    685.67   1.716     65
    653.69   1.636    177
    579.83   1.451    160
    540.16   1.352    147
    532.59   1.333     52
    527.95   1.322    103
    516.85   1.294     89
    504.39   1.263     48
    457.52   1.145     68
    452.64   1.133     81
    446.66   1.118     84
    444.70   1.113    101
    441.89   1.106     85
    439.33   1.100     79
    433.84   1.086     94
    431.40   1.080     85
    427.73   1.071    573
    420.65   1.053    641
    418.70   1.048   1000
    395.63   0.990     72
    391.72   0.981     74
    386.72   0.968     67
    379.76   0.951     70
    360.72   0.903    932
    318.97   0.799    474
    312.62   0.783    450

in CDCl3