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1188-21-2

N-乙酰-L-亮氨酸(1188-21-2)质谱(MS)

产品名称:N-乙酰-L-亮氨酸

CAS:1188-21-2

分子式:C8H15NO3

分子量: 173.21

InChI:InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1

InChIKey: WXNXCEHXYPACJF-ZETCQYMHSA-N

Smiles:C(O)(=O)[C@H](CC(C)C)NC(C)=O

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    Mass

    MS-NW-2004          
    N-acetyl-L-leucine
    C8H15NO3            (Mass of molecular ion:    173)
    

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

          14.0       1.0
          15.0       8.2
          17.0       1.2
          18.0       6.2
          26.0       1.0
          27.0       9.8
          28.0      11.3
          29.0       7.1
          30.0      32.4
          39.0       6.6
          40.0       2.4
          41.0      17.1
          42.0       9.6
          43.0      63.4
          44.0      41.0
          45.0       1.6
          46.0       1.2
          53.0       1.7
          55.0       2.9
          56.0       2.8
          57.0      11.0
          59.0       1.9
          60.0      11.4
          67.0       1.5
          68.0       5.6
          69.0       3.7
          70.0      12.6
          71.0       4.0
          72.0       2.2
          73.0       1.7
          74.0      19.1
          75.0       4.5
          84.0       3.4
          85.0      10.0
          86.0     100.0
          87.0       6.0
          88.0       5.5
          96.0       2.6
          99.0      29.0
         100.0       1.6
         112.0       5.8
         113.0       1.8
         114.0       2.4
         116.0       3.7
         117.0      25.5
         118.0       1.2
         127.0       1.0
         128.0      37.9
         129.0       5.0
         130.0       3.8
         173.0       1.5
    

90 MHz in DMSO-d6

400 MHz in DMSO-d6

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    1H NMR 89.56 MHz
    C8 H15 N O3 0.040 g : 0.5 ml DMSO-d6
    N-acetyl-L-leucine
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.42 B 8.05 C 4.208 D 1.838 E 1.76 to 1.27 F *1 0.889 G *1 0.850 J(B,C)=7.8HZ.

         Hz     ppm     Int.
    

        725.04   8.096     43
        717.18   8.008     46
        380.42   4.248     44
        373.24   4.168     45
        164.58   1.838   1000
        147.57   1.648     23
        141.85   1.584     33
        139.11   1.554    108
        135.61   1.515     61
        135.27   1.511     60
        132.02   1.475    114
        126.38   1.412     36
        124.67   1.393     27
         82.80   0.925    257
         80.41   0.898     92
         78.44   0.876    322
         76.82   0.858    295
         72.55   0.811    222
    

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    1H NMR 399.65 MHz
    C8 H15 N O3 0.044 g : 0.5 ml DMSO-d6
    N-acetyl-L-leucine
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.5 B 8.09 C 4.202 D 1.839 E 1.628 F *1 1.49 G *1 1.48 J *2 0.892 K *2 0.842 J(B,C)=7.9HZ. F AND G WERE CONFIRMED BY LAOCN PRPGRAM.

         Hz     ppm     Int.
    

       3235.45   8.096     62
       3227.58   8.077     63
       1690.81   4.231     31
       1684.77   4.216     38
       1682.93   4.212     42
       1681.83   4.209     43
       1676.52   4.195     46
       1675.97   4.194     47
       1673.96   4.189     36
       1667.91   4.174     32
        735.23   1.840   1000
        650.06   1.627     32
        643.83   1.611     31
        603.72   1.511     67
        600.42   1.503     73
        598.22   1.497     61
        594.38   1.488    116
        591.63   1.481     61
        588.88   1.474     59
        585.95   1.467     57
        359.92   0.901    403
        353.33   0.885    392
        340.14   0.852    405
        333.55   0.835    396
    

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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