53-16-7

雌酚酮(53-16-7)Raman光谱

分子式:C18H22O2

分子量: 270.37

InChI:InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1

InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N

Smiles:C1(O)=CC2=C(C=C1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)C(=O)CC3)CC2

Mass

MS-NW-2165          
estrone
C18H22O2            (Mass of molecular ion:    270)

   Source Temperature: 230 °C
   Sample Temperature: 220 °C
   Direct, 75 eV

      15.0       1.6
      17.0       1.6
      18.0       5.6
      26.0       1.1
      27.0      16.3
      28.0       6.6
      29.0      11.4
      38.0       1.2
      39.0      21.3
      40.0       3.9
      41.0      26.6
      42.0       2.5
      43.0       4.1
      50.0       2.4
      51.0       9.4
      52.0       3.8
      53.0      12.6
      54.0       2.5
      55.0      11.8
      56.0       1.1
      57.0       2.1
      62.0       1.3
      63.0       5.9
      64.0       2.2
      65.0       9.8
      66.0       2.8
      67.0      11.3
      68.0       2.4
      69.0       2.3
      74.0       1.1
      75.0       2.0
      76.0       2.5
      77.0      20.0
      78.0       5.4
      79.0      13.3
      80.0       1.6
      81.0       6.2
      82.0       1.6
      83.0       1.2
      85.0       1.6
      88.0       1.0
      89.0       4.3
      90.0       1.2
      91.0      20.2
      92.0       3.9
      93.0       5.3
      94.0       2.0
      95.0       2.8
      97.0       6.5
      98.0       1.0
     101.0       1.3
     102.0       2.9
     103.0       8.2
     104.0       2.5
     105.0      12.3
     106.0       2.0
     107.0      13.3
     108.0       3.8
     109.0       1.5
     110.0       1.0
     111.0       1.2
     115.0      25.1
     116.0       9.6
     117.0       9.5
     118.0       1.8
     119.0       2.9
     120.0      13.1
     121.0       5.6
     122.0       1.2
     123.0       3.3
     124.0       1.0
     126.0       1.3
     127.0      11.9
     128.0      12.6
     129.0       8.7
     130.0       2.6
     131.0      20.4
     132.0       7.3
     133.0      21.9
     134.0       3.1
     135.0       1.6
     139.0       2.3
     141.0       8.2
     142.0       2.5
     143.0       3.1
     144.0      17.5
     145.0      28.9
     146.0      55.7
     147.0      12.0
     148.0       1.6
     149.0       1.2
     150.0       2.1
     151.0       1.3
     152.0       4.1
     153.0       3.9
     154.0       1.4
     155.0       2.8
     156.0       1.0
     157.0      25.1
     158.0      20.6
     159.0      27.2
     160.0      24.0
     161.0       3.9
     163.0       1.0
     165.0       5.1
     166.0       1.6
     167.0       1.9
     168.0       1.3
     169.0       2.8
     170.0      10.4
     171.0      10.9
     172.0      40.7
     173.0      10.3
     174.0       2.7
     178.0       1.5
     179.0       1.7
     181.0       3.2
     182.0       2.1
     183.0       3.8
     184.0       4.0
     185.0      44.6
     186.0      17.7
     187.0       2.9
     189.0       1.1
     194.0       1.2
     195.0       2.4
     196.0       1.5
     197.0       3.8
     198.0       2.8
     199.0      10.7
     200.0       4.2
     202.0       1.1
     209.0       2.3
     210.0       2.4
     211.0       6.8
     212.0       4.3
     213.0      24.4
     214.0      18.7
     215.0       3.5
     223.0       1.6
     224.0       1.8
     225.0       1.4
     226.0       7.7
     227.0       3.6
     228.0       2.7
     235.0       1.5
     237.0       3.6
     241.0       1.5
     242.0       8.4
     243.0       1.5
     248.0       1.5
     250.0       1.6
     251.0       1.4
     252.0       5.6
     253.0       1.6
     255.0       1.5
     268.0       1.4
     269.0       2.4
     270.0     100.0
     271.0      19.6
     272.0       2.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₈ H₂₂ O₂	0.044 g : 0.5 ml DMSO-d₆
estrone

    Assign.     Shift(ppm)

      A             9.03
      B             7.044
      C             6.518
      D             6.455
      E          2.81 to 2.70
      F     *1      2.424
      G             2.301
      J             2.13
      K     *1      2.057
      L     *2      1.94
      M             1.90
      N             1.743
      P     *2      1.55
      Q          1.50 to 1.43
      R          1.40 to 1.33
      S             1.31
      T             0.816
     
     ASSIGNED BY H-H AND C-H COSY.
     J(F,K)=-18.9HZ
     J(F,P)=8.3HZ
     J(K,L)=9.0HZ

     Hz     ppm     Int.

   3609.38   9.032    500
   2819.70   7.056    131
   2811.28   7.035    140
   2610.47   6.532     96
   2607.91   6.526    107
   2605.10   6.519     34
   2602.05   6.511     91
   2599.61   6.505    103
   2581.05   6.459    194
   2578.74   6.453    160
   1109.25   2.776     58
   1108.64   2.775     58
   1106.69   2.770     47
   1098.14   2.748    132
   1093.38   2.736    123
    983.15   2.461     67
    974.98   2.440     66
    964.36   2.414     84
    956.05   2.393     79
    917.36   2.296     69
    851.32   2.131     60
    841.92   2.107     50
    841.19   2.105     50
    838.99   2.100     61
    834.96   2.090     31
    830.44   2.078     92
    821.29   2.056     70
    811.52   2.031     71
    802.73   2.009     50
    782.84   1.959     52
    765.99   1.917     85
    755.86   1.892     61
    701.78   1.756     67
    699.46   1.751     72
    693.12   1.735     80
    690.80   1.729     78
    630.25   1.578     38
    629.64   1.576     38
    627.69   1.571     40
    627.20   1.570     41
    626.46   1.568     40
    624.02   1.562     32
    623.41   1.560     32
    618.16   1.547     62
    617.68   1.546     62
    615.36   1.540     44
    612.67   1.534     34
    608.28   1.523     54
    606.32   1.518     58
    602.91   1.509     34
    602.17   1.507     34
    601.44   1.505     35
    596.68   1.494     75
    595.83   1.491     74
    595.46   1.490     74
    585.69   1.466    148
    580.69   1.453     86
    578.86   1.449     82
    576.54   1.443     75
    575.93   1.442     75
    575.07   1.439     72
    574.22   1.437     70
    562.74   1.409     33
    562.38   1.408     33
    561.89   1.406     34
    561.40   1.405     34
    561.04   1.404     34
    560.42   1.403     34
    559.69   1.401     35
    558.84   1.399     36
    558.47   1.398     37
    557.37   1.395     34
    556.15   1.392     32
    555.66   1.391     31
    555.18   1.390     31
    547.24   1.370    149
    538.09   1.347    194
    534.18   1.337    105
    531.74   1.331     81
    531.01   1.329     81
    528.08   1.322     75
    527.59   1.321     75
    527.22   1.320     75
    526.73   1.318     75
    523.19   1.310     53
    522.58   1.308     52
    521.48   1.305     51
    518.19   1.297     36
    517.09   1.294     38
    514.89   1.289     47
    338.38   0.847     32
    337.52   0.845     32
    337.04   0.844     33
    326.17   0.817   1000

in DMSO-d6