50-50-0

苯甲酸雌二醇(50-50-0)核磁圖(¹³CNMR)

分子式:C25H28O3

分子量: 376.5

InChI:InChI=1/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/s3

InChIKey: UYIFTLBWAOGQBI-MTBKBWMONA-N

Smiles:C[C@@]12[C@H](CC[C@@]1([H])[C@]1([H])CCC3C=C(OC(C4C=CC=CC=4)=O)C=CC=3[C@@]1([H])CC2)O |&1:1,2,5,7,26,r|

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₂₅ H₂₈ O₃	0.039 g : 0.5 ml CDCl₃
estradiol-17beta 3-benzoate

    Assign.     Shift(ppm)

      A             8.194
      B             7.617
      C             7.499
      D             7.334
      E             6.924
      F             6.972
      G             3.726
      J             2.89
      K             2.342
      L             2.243
      M     *1      2.113
      N             1.960
      P             1.893
      Q     *2      1.703
      R             0.78
      S             1.53
      T     *1      1.48
      U     *2      1.37
      V             1.32
      W             1.198
      X             0.783
     
     ASSIGNED BY C-H AND H-H COSY.

     Hz     ppm     Int.

   3281.25   8.211     43
   3279.54   8.207    213
   3278.93   8.205    195
   3278.20   8.203    260
   3273.07   8.190     81
   3271.12   8.185    284
   3269.78   8.182    245
   3054.44   7.643     35
   3053.10   7.640     64
   3051.76   7.637     39
   3047.61   7.626     49
   3045.65   7.621    153
   3043.82   7.617     54
   3039.55   7.606     68
   3038.21   7.603    115
   3036.87   7.599     60
   3004.03   7.517    192
   3002.44   7.513     86
   2996.09   7.497    281
   2990.36   7.483     58
   2988.65   7.479    137
   2935.67   7.346    115
   2927.49   7.326    130
   2791.99   6.987     85
   2789.43   6.980    101
   2783.45   6.965     75
   2781.01   6.959     96
   2768.55   6.928    183
   2765.99   6.922    142
   1489.38   3.727     60
   1157.59   2.897     98
   1151.00   2.881     91
   1147.46   2.872    105
    944.09   2.363     40
    941.04   2.355     44
    930.54   2.329     45
    927.61   2.322     46
    898.56   2.249     48
    896.00   2.242     39
    894.65   2.239     40
    855.10   2.140     35
    849.73   2.127     41
    845.58   2.116     46
    841.92   2.107     45
    840.45   2.103     35
    836.43   2.093     43
    793.95   1.987     38
    790.41   1.978     58
    787.48   1.971     42
    781.37   1.956     47
    778.44   1.948     63
    777.95   1.947     63
    774.90   1.939     41
    765.14   1.915     38
    762.82   1.909     40
    760.62   1.904     36
    753.17   1.885     47
    750.49   1.878     49
    747.56   1.871     41
    689.45   1.726     42
    686.89   1.719     41
    684.57   1.713     42
    677.12   1.695     44
    674.68   1.689     43
    634.16   1.587    128
    624.51   1.563     54
    620.61   1.553     47
    612.55   1.533     58
    611.21   1.530     54
    608.76   1.524     67
    602.05   1.507     57
    598.51   1.498     90
    595.58   1.491     76
    593.99   1.487     62
    592.29   1.483     40
    590.33   1.478     50
    586.55   1.468     78
    585.45   1.465     77
    580.44   1.453     37
    577.39   1.445     42
    576.17   1.442     42
    562.26   1.407     51
    556.03   1.392     68
    554.44   1.388     58
    550.42   1.378     90
    544.07   1.362     91
    542.60   1.358     71
    538.45   1.348     86
    531.98   1.332     87
    527.34   1.320     58
    519.41   1.300     69
    515.14   1.289     58
    492.92   1.234     51
    485.60   1.216     50
    481.93   1.206     51
    480.83   1.204     53
    474.37   1.187     53
    313.23   0.784   1000

in CDCl3