481-06-1

驱蛔素(481-06-1)核磁图(¹³CNMR)

分子式:C15H18O3

分子量: 246.3

InChI:InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1

InChIKey: XJHDMGJURBVLLE-BOCCBSBMSA-N

Smiles:O1C(=O)[C@@H](C)[C@]2([H])CC[C@]3(C)C([C@@]12[H])=C(C)C(=O)C=C3

Mass

MS2006-03094WA      
santonin
C15H18O3            (Mass of molecular ion:    246)

   Source Temperature: 250 °C
   Sample Temperature:  50 °C
   Direct, 70 eV

      18.0       1.2
      27.0       8.9
      28.0       1.9
      29.0       7.7
      39.0      16.9
      40.0       3.3
      41.0      36.0
      42.0       2.0
      43.0       5.9
      50.0       1.8
      51.0       8.2
      52.0       3.8
      53.0      11.7
      54.0       2.1
      55.0      14.3
      56.0       1.1
      57.0       2.0
      63.0       4.5
      64.0       2.7
      65.0      14.7
      66.0       3.2
      67.0       8.8
      68.0       3.3
      69.0      12.8
      70.0       1.1
      71.0       1.7
      75.0       1.2
      76.0       1.3
      77.0      22.2
      78.0       6.0
      79.0      12.5
      80.0       2.4
      81.0       3.4
      82.0       1.2
      83.0       2.6
      89.0       2.4
      90.0       1.0
      91.0      42.5
      92.0       6.2
      93.0       7.8
      94.0       4.5
      95.0       4.3
      96.0       5.6
      97.0       1.7
     102.0       1.6
     103.0       5.4
     104.0       2.0
     105.0      15.6
     106.0       5.6
     107.0      19.0
     108.0       8.2
     109.0       3.5
     110.0       1.2
     111.0       1.1
     115.0      12.0
     116.0       4.5
     117.0       8.5
     118.0       2.7
     119.0      14.6
     120.0       7.8
     121.0      21.9
     122.0      20.4
     123.0       5.2
     124.0       5.7
     127.0       3.6
     128.0       9.2
     129.0      12.8
     130.0       4.8
     131.0       9.0
     132.0       3.1
     133.0      11.8
     134.0      21.6
     135.0      47.8
     136.0       8.8
     137.0       1.3
     138.0       1.2
     141.0       3.2
     142.0       2.4
     143.0       4.7
     144.0       5.0
     145.0      19.9
     146.0      19.6
     147.0      22.2
     148.0      11.5
     149.0      14.2
     150.0       5.9
     151.0       1.9
     152.0       9.5
     153.0       1.7
     155.0       2.1
     157.0      12.4
     158.0       6.9
     159.0      11.8
     160.0       7.8
     161.0      20.2
     162.0      13.4
     163.0      20.5
     164.0       3.1
     170.0       1.3
     171.0       5.6
     172.0      38.4
     173.0     100.0
     174.0      18.6
     175.0      33.6
     176.0       5.5
     177.0       1.5
     178.0       4.5
     185.0      10.3
     186.0       1.9
     187.0      15.4
     188.0       3.7
     189.0      12.8
     190.0      25.1
     191.0      22.3
     192.0       3.2
     199.0       1.3
     200.0       6.7
     201.0       8.3
     202.0       5.2
     203.0      25.5
     204.0       4.1
     213.0       3.3
     217.0       3.2
     218.0      11.3
     219.0       1.7
     228.0       2.4
     229.0       1.1
     231.0      45.8
     232.0       7.2
     245.0       1.1
     246.0      89.5
     247.0      15.3
     248.0       1.8

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₅ H₁₈ O₃	0.046 g : 0.5 ml CDCl₃
santonin

    Assign.     Shift(ppm)

      A             6.718
      B             6.250
      C             4.823
      D             2.447
      E             2.131
      F             2.04
      G             1.92
      J             1.83
      K             1.72
      L             1.52
      M             1.341
      N             1.281
     
     ASSIGNED BY C-H COSY

     Hz     ppm     Int.

   2689.94   6.731    649
   2680.05   6.706    710
   2502.69   6.263    566
   2492.80   6.238    513
   1935.42   4.843     87
   1934.08   4.840    226
   1932.62   4.836    233
   1931.27   4.833     99
   1924.19   4.815     89
   1922.85   4.812    217
   1921.51   4.808    220
   1920.17   4.805     97
    987.55   2.472     97
    982.42   2.459     37
    980.59   2.454    102
    975.46   2.441     93
    973.75   2.437     40
    968.63   2.424     93
    961.67   2.407     30
    852.17   2.133    881
    850.83   2.129    852
    825.56   2.066     41
    824.83   2.064     40
    823.61   2.061     46
    822.39   2.058     44
    821.29   2.056     44
    820.31   2.053     41
    817.87   2.047     36
    815.31   2.041     36
    812.99   2.035     51
    810.55   2.029     54
    809.94   2.027     48
    808.47   2.023     47
    807.50   2.021     42
    805.18   2.015     34
    783.94   1.962     52
    778.08   1.947     57
    775.88   1.942     59
    774.41   1.938     70
    772.09   1.932     56
    764.65   1.914     65
    762.33   1.908     68
    760.99   1.905     78
    758.67   1.899     61
    750.61   1.879     30
    738.53   1.848     71
    735.23   1.840     58
    727.17   1.820     69
    724.00   1.812     59
    715.21   1.790     39
    712.28   1.783     35
    706.67   1.769     37
    702.88   1.759     36
    693.97   1.737     91
    690.19   1.727     77
    681.76   1.706     60
    681.27   1.705     61
    677.98   1.697     54
    623.78   1.561     48
    619.26   1.550     47
    610.84   1.529     70
    606.32   1.518     61
    597.90   1.497     31
    597.41   1.495     31
    536.13   1.342   1000
    522.34   1.307     36
    515.38   1.290    798
    508.42   1.273    770

in CDCl3