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苯甲酸雌二醇(50-50-0)红外图谱(IR1)

产品名称:苯甲酸雌二醇

CAS:50-50-0

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
    ChemicalStructure
        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



KBr disc



4880 A,200 M,powder



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