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Back ChemicalBook Home>CAS DataBase List>56-47-3More Spectrum> Deoxycorticosterone acetate (56-47-3) 13C NMR

Deoxycorticosterone acetate (56-47-3) 13C NMR

Molecular FormulaC23H32O4

Molecular Weight372.5

InChIInChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1

InChIKey VPGRYOFKCNULNK-ACXQXYJUSA-N

SmilesC1(=O)C=C2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H](C(=O)COC(C)=O)CC3)CC2


  • Mass

    MS-NW-2310          
    21-acetoxy-4-pregnene-3,20-dione
    C23H32O4            (Mass of molecular ion:    372)
    

       Source Temperature: 240 °C
       Sample Temperature: 140 °C
       Direct, 75 eV
    

          15.0       3.3
          17.0       1.0
          18.0       5.4
          27.0       3.9
          28.0       2.5
          29.0       5.0
          39.0       5.0
          41.0      16.1
          42.0       1.6
          43.0      61.3
          44.0       1.5
          45.0       2.2
          51.0       1.3
          52.0       1.0
          53.0       6.9
          54.0       1.0
          55.0      17.5
          56.0       1.0
          57.0       1.2
          60.0       1.8
          65.0       4.0
          66.0       1.6
          67.0      14.0
          68.0       1.9
          69.0       5.1
          71.0       1.1
          73.0       4.9
          77.0      11.3
          78.0       3.0
          79.0      18.4
          80.0       2.7
          81.0      17.6
          82.0       1.7
          83.0       3.5
          85.0       1.5
          86.0       1.0
          87.0       1.7
          91.0      18.7
          92.0       3.3
          93.0      16.9
          93.5       1.1
          94.0       4.3
          95.0      20.5
          96.0       2.2
          97.0       5.2
         100.0       1.1
         100.5       2.8
         101.0       2.4
         103.0       1.8
         104.0       1.2
         105.0      14.6
         106.0       3.0
         107.0      16.4
         108.0       2.9
         109.0      10.3
         110.0       1.4
         111.0       2.6
         115.0       2.5
         116.0       1.2
         117.0       4.8
         118.0       1.6
         119.0       9.8
         120.0       2.8
         121.0      15.2
         121.5       3.0
         122.0       5.0
         123.0      16.1
         124.0      14.1
         125.0       2.3
         128.0       1.8
         129.0       4.1
         130.0       1.4
         131.0       7.9
         132.0       2.3
         133.0      13.9
         134.0       4.2
         135.0      18.6
         135.5       1.7
         136.0       4.8
         137.0       7.3
         138.0       1.2
         139.0       1.0
         141.0       1.2
         142.0       1.2
         143.0       4.2
         144.0       1.4
         145.0      13.2
         146.0       3.3
         147.0      40.5
         148.0       6.2
         149.0      18.8
         150.0       2.6
         155.0       1.6
         157.0       6.3
         158.0       1.6
         159.0       8.6
         160.0       2.4
         161.0      17.6
         162.0       3.1
         163.0       6.6
         169.0       1.2
         171.0       5.8
         172.0       1.9
         173.0       6.4
         174.0       2.3
         175.0       9.6
         176.0       2.0
         177.0       2.4
         183.0       1.6
         185.0       2.7
         186.0       1.1
         187.0       4.2
         188.0       1.5
         189.0       4.3
         190.0       1.0
         191.0       1.1
         197.0       2.8
         199.0       1.7
         200.0       1.2
         201.0       2.7
         211.0       2.1
         213.0       3.1
         215.0       3.5
         225.0       2.1
         227.0       6.0
         228.0       1.8
         229.0      11.0
         230.0       2.3
         243.0       4.0
         244.0       4.4
         245.0       1.1
         253.0      39.4
         254.0       8.3
         255.0       2.0
         256.0       1.0
         257.0       1.1
         269.0       6.3
         270.0       3.5
         271.0      67.5
         272.0      15.0
         273.0       2.1
         297.0       2.4
         298.0       1.4
         299.0     100.0
         300.0      22.3
         301.0       3.0
         312.0      12.0
         313.0       2.9
         314.0       1.3
         330.0       1.4
         372.0       3.8
         373.0       1.0
    

90 MHz in CDCl3


  • 1H NMR 89.56 MHz
    C23 H32 O4 0.049 g : 0.5 ml CDCl3
    21-acetoxy-4-pregnene-3,20-dione
    ChemicalStructure
        Assign.     Shift(ppm)
    A 5.73 B 4.692 C 4.544 D 2.72 to 0.63 E 2.163 F 1.191 G 0.711

         Hz     ppm     Int.
    

        512.63   5.724    101
        434.13   4.848     45
        417.31   4.660    211
        409.94   4.578    206
        393.13   4.390     44
        226.94   2.534     40
        223.69   2.498     48
        221.94   2.479     37
        221.63   2.475     38
        221.31   2.472     38
        218.63   2.442     78
        218.31   2.438     78
        214.31   2.393     63
        211.19   2.359    125
        209.69   2.342     80
        207.19   2.314    148
        203.88   2.277     90
        200.81   2.243     34
        198.13   2.213     33
        197.19   2.202     38
        193.75   2.164   1000
        190.31   2.125     87
        186.13   2.079     44
        184.63   2.062     56
        182.69   2.040     40
        181.19   2.024     58
        179.75   2.008     41
        179.19   2.001     41
        177.75   1.985     63
        176.44   1.971     64
        174.44   1.948     40
        172.81   1.930     69
        167.13   1.867     56
        166.63   1.861     55
        164.31   1.835     56
        161.81   1.807     47
        159.69   1.784     80
        157.50   1.759     67
        157.00   1.754     71
        156.50   1.748     71
        155.19   1.733     75
        154.75   1.728     76
        154.56   1.726     76
        152.81   1.707     62
        152.50   1.703     62
        151.75   1.695     67
        151.19   1.689     64
        150.63   1.682     63
        149.94   1.675     63
        149.38   1.668     63
        149.06   1.665     61
        148.56   1.659     62
        148.25   1.656     62
        147.44   1.647     64
        145.56   1.626     65
        143.75   1.606     51
        143.38   1.601     51
        142.81   1.595     52
        142.06   1.587     48
        139.88   1.562     67
        138.44   1.546     80
        138.06   1.542     81
        134.31   1.500     50
        132.25   1.477     60
        129.50   1.446     91
        127.50   1.424     47
        126.56   1.414     43
        124.69   1.393     36
        124.38   1.389     36
        123.81   1.383     36
        120.06   1.341     61
        118.25   1.321     43
        117.19   1.309     49
        116.81   1.305     51
        116.25   1.299     52
        115.94   1.295     52
        115.56   1.291     52
        115.00   1.285     51
        114.38   1.278     52
        113.88   1.272     51
        113.25   1.265     50
        112.19   1.253     55
        111.44   1.245     55
        111.00   1.240     56
        110.19   1.231     56
        106.63   1.191    530
        102.25   1.142     53
        100.44   1.122     35
         99.81   1.115     37
         99.44   1.111     37
         97.81   1.093     32
         96.81   1.081     38
         96.50   1.078     37
         90.88   1.015     33
         90.06   1.006     32
         63.69   0.712    531
    

in CDCl3



KBr disc



nujol mull



4880 A,200 M,powder



Deoxycorticosterone acetate (56-47-3) 13C NMR Atlas of Related Products

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