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51-98-9

炔诺酮醋酸酯(51-98-9)红外图谱(IR1)

产品名称:炔诺酮醋酸酯

CAS:51-98-9

分子式:C22H28O3

分子量: 340.46

InChI:InChI=1/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21-,22-/s3

InChIKey: IMONTRJLAWHYGT-SEOHMKELNA-N

Smiles:C[C@]12CC[C@]3([H])[C@@]4([H])CCC(=O)C=C4CC[C@@]3([H])[C@]1([H])CC[C@]2(C#C)OC(=O)C |&1:1,4,6,16,18,22,r|

400 MHz in CDCl3

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C22 H28 O3 0.057 g : 0.5 ml CDCl3
    17alpha-ethynyl-19-nortestosterone acetate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 5.833 B *1 2.751 C 2.613 D 2.489 E 2.414 F 2.29 G 2.28 J 2.11 K 2.050 L *1 2.04 M 1.93 N 1.86 P 1.85 Q *2 1.77 R 1.74 S 1.57 T *2 1.37 U 1.280 V 1.123 W 0.935 X 0.935 ASSIGNED BY H-H COSY.

         Hz     ppm     Int.
    

       2331.30   5.834     92
       1100.22   2.753     34
       1099.37   2.751     33
       1094.36   2.739     32
       1044.31   2.614    396
        989.38   2.476     34
        988.04   2.473     33
        974.49   2.439     31
        957.52   2.396     34
        925.42   2.316     47
        919.43   2.301     64
        916.63   2.294     33
        912.35   2.283     58
        909.42   2.276     68
        906.98   2.270     78
        904.79   2.264     39
        893.80   2.237     35
        831.18   2.080     47
        827.64   2.071     41
        819.21   2.050   1000
        815.67   2.041     51
        812.99   2.035     34
        760.38   1.903     30
        747.07   1.870     56
        744.87   1.864     41
        742.19   1.858     46
        734.25   1.838     46
        732.06   1.832     39
        729.25   1.825     41
        705.08   1.765     49
        702.88   1.759     56
        701.42   1.756     49
        698.61   1.749     36
        635.99   1.592     37
        631.10   1.580     42
        630.74   1.579     42
        626.34   1.568     31
        622.19   1.557     51
        618.53   1.548     35
        561.28   1.405     34
        559.94   1.402     32
        555.42   1.390     48
        549.44   1.375     63
        546.26   1.367     31
        543.33   1.360     37
        537.35   1.345     38
        373.78   0.936    518
    

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    1H NMR 399.65 MHz
    C22 H28 O3 0.033 g : 0.5 ml DMSO-d6
    17alpha-ethynyl-19-nortestosterone acetate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 5.730 B 3.534 C *1 2.549 D 2.434 E 2.27 F 2.24 to 2.16 G *1 2.00 J 1.986 K 1.852 L 1.77 M 1.75 N *2 1.66 P 1.62 Q 1.50 to 1.40 R *2 1.34 S 1.250 T 1.000 U 0.892 V 0.800 ASSIGNED BY H-H AND C-H COSY.

         Hz     ppm     Int.
    

       2290.04   5.731    141
       1412.48   3.535    489
       1026.12   2.568     32
       1020.87   2.555     45
       1015.63   2.542     37
       1010.86   2.530     35
       1008.79   2.525     33
        980.83   2.455     33
        967.04   2.420     48
        911.01   2.280     34
        906.01   2.268     36
        896.12   2.243     78
        892.46   2.234    116
        885.38   2.216    157
        882.69   2.209     98
        879.64   2.202     58
        871.95   2.182     84
        863.16   2.160     30
        806.15   2.018     39
        802.86   2.009     55
        799.56   2.001     49
        793.95   1.987   1000
        746.09   1.867     31
        735.35   1.840     33
        732.79   1.834     33
        717.04   1.795     44
        715.58   1.791     43
        712.65   1.784     42
        704.10   1.762     71
        699.95   1.752     61
        690.92   1.729     32
        665.04   1.665     33
        659.30   1.650     34
        652.47   1.633     62
        652.10   1.632     61
        649.17   1.625     47
        639.77   1.601     33
        639.28   1.600     33
        590.21   1.477     33
        585.69   1.466     31
        582.15   1.457     39
        579.47   1.450     58
        573.00   1.434     58
        567.99   1.422     73
        564.21   1.412     74
        556.76   1.394     38
        554.20   1.387     39
        541.99   1.357     31
        508.67   1.273     30
        356.93   0.894    628
    

KBr disc

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