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56-53-1

己烯雌酚(56-53-1)红外图谱(IR2)

产品名称:己烯雌酚

CAS:56-53-1

分子式:C18H20O2

分子量: 268.35

InChI:InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

InChIKey: RGLYKWWBQGJZGM-ISLYRVAYSA-N

Smiles:C(/C1=CC=C(O)C=C1)(\CC)=C(\C1=CC=C(O)C=C1)/CC

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    Mass

    MS-NW-2346          
    (E)-diethylstilbestrol
    C18H20O2            (Mass of molecular ion:    268)
    

       Source Temperature: 200 °C
       Sample Temperature: 130 °C
       Direct, 75 eV
    

          17.0       1.8
          18.0       8.7
          27.0       4.2
          28.0       2.2
          29.0       2.6
          39.0       6.7
          40.0       1.0
          41.0       3.3
          43.0       1.7
          50.0       1.2
          51.0       4.6
          52.0       1.0
          53.0       2.3
          55.0       5.8
          63.0       3.4
          64.0       1.2
          65.0       6.4
          66.0       1.5
          75.0       1.5
          76.0       1.7
          77.0      12.4
          78.0       2.0
          79.0       3.9
          88.0       1.1
          89.0       3.3
          91.0       9.9
          92.0       1.1
          93.0       1.2
          94.0       3.6
          95.0       1.3
          97.0       1.0
         101.0       1.7
         102.0       1.5
         103.0       4.9
         104.0       1.1
         105.0       5.8
         107.0      66.7
         108.0       5.1
         112.0       1.9
         115.0       8.0
         116.0       2.6
         117.0       3.5
         118.0       1.9
         119.0       6.8
         120.0       1.5
         121.0      20.6
         122.0       1.7
         127.0       5.9
         128.0       2.9
         129.0       1.6
         131.0       7.8
         132.0       2.5
         133.0      15.6
         134.0       7.1
         135.0       6.6
         139.0       1.2
         141.0       3.3
         144.0       5.8
         145.0      55.5
         146.0       8.3
         147.0       3.7
         151.0       1.2
         152.0       3.9
         153.0       2.0
         155.0       1.1
         157.0       1.7
         158.0       1.6
         159.0      20.7
         160.0       2.9
         161.0       2.1
         165.0       5.0
         166.0       1.3
         167.0       1.0
         173.0       1.5
         174.0       3.0
         177.0       1.5
         178.0       1.8
         179.0       1.1
         181.0       5.3
         182.0       1.9
         183.0       1.7
         189.0       1.0
         193.0       1.0
         194.0       2.2
         195.0       2.9
         196.0       1.3
         197.0       1.9
         199.0       1.4
         207.0       2.1
         209.0       1.4
         210.0       8.3
         211.0       5.5
         212.0       1.0
         223.0       5.7
         224.0      12.7
         225.0       3.1
         237.0       2.4
         238.0       2.4
         239.0      56.3
         240.0      10.0
         241.0       1.1
         253.0      12.8
         254.0       2.5
         266.0       1.1
         267.0       2.4
         268.0     100.0
         269.0      19.1
         270.0       2.2
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C18 H20 O2 0.040 g : 0.5 ml DMSO-d6
    (E)-diethylstilbestrol
    ChemicalStructure
        Assign.     Shift(ppm)
    A 9.31 B 6.991 C 6.779 D 2.080 E 0.717

         Hz     ppm     Int.
    

       3722.53   9.315    967
       2799.22   7.005    598
       2797.24   7.000    219
       2790.68   6.983    729
       2788.09   6.977    103
       2714.08   6.792    740
       2707.37   6.775    241
       2705.54   6.770    620
       2702.94   6.764     80
        842.59   2.109    109
        835.27   2.091    344
        827.79   2.072    356
        820.31   2.053    122
        294.04   0.736    461
        286.71   0.718   1000
        279.24   0.699    443
    

in DMSO-d6

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KBr disc

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nujol mull

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4880 A,200 M,powder

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