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535-32-0

D-乙硫氨基酪酸(535-32-0)核磁图(1HNMR)

产品名称:D-乙硫氨基酪酸

CAS:535-32-0

分子式:C6H13NO2S

分子量: 163.24

InChI:InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1

InChIKey: GGLZPLKKBSSKCX-RXMQYKEDSA-N

Smiles:C(O)(=O)[C@@H](CCSCC)N

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    Mass

    MS-NW-0469          
    S-ethyl-D-homocysteine
    C6H13NO2S           (Mass of molecular ion:    163)
    

       Source Temperature: 230 °C
       Sample Temperature: 190 °C
       Direct, 75 eV
    

          18.0       1.9
          26.0       1.8
          27.0      12.5
          28.0      24.8
          29.0      17.3
          30.0       8.2
          35.0       3.6
          39.0       2.6
          41.0       7.5
          42.0      11.0
          43.0      10.3
          44.0       5.0
          45.0       8.4
          46.0       5.1
          47.0      24.6
          48.0       1.4
          49.0       1.2
          54.0       5.1
          55.0      44.6
          56.0      53.7
          57.0      11.9
          58.0       6.2
          59.0       4.7
          60.0       3.7
          61.0      31.6
          62.0       5.4
          63.0       1.7
          67.0       2.2
          68.0       1.2
          69.0       3.0
          70.0       2.9
          71.0       1.7
          73.0       3.8
          74.0      45.1
          75.0     100.0
          76.0       5.7
          77.0       4.0
          81.0       1.7
          82.0       1.6
          83.0      36.1
          84.0       3.1
          85.0       1.5
          86.0       3.2
          87.0       2.5
          88.0      12.9
          89.0      25.3
          90.0       3.4
          91.0       2.4
          95.0       1.3
          96.0       1.3
          97.0       1.9
          98.0       1.4
          99.0       1.8
         100.0       2.5
         101.0      39.2
         102.0       3.3
         103.0       7.7
         111.0       1.1
         116.0      30.1
         117.0       3.8
         118.0      16.4
         119.0       1.3
         128.0       4.6
         129.0       1.2
         134.0       3.8
         145.0      25.9
         146.0       6.6
         147.0       1.7
         163.0      34.4
         164.0       2.8
         165.0       1.8
    

400 MHz in D2O

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    1H NMR 399.65 MHz
    C6 H13 N O2 S saturated in D2O
    S-ethyl-D-homocysteine
    ChemicalStructure
        Assign.     Shift(ppm)
    B 3.857 C 2.682 D 2.617 E *1 2.18 F *1 2.12 G 1.244 SOLVENT PEAK REMOVED J(E,F)=-14.7HZ J(B,E)=5.6HZ J(B,F)=7.0HZ

         Hz     ppm     Int.
    

       1547.73   3.873    137
       1542.11   3.859    173
       1540.77   3.856    169
       1535.28   3.842    143
       1079.96   2.703    174
       1071.90   2.683    346
       1064.58   2.664    209
       1057.01   2.645    157
       1049.56   2.627    460
       1042.11   2.608    468
       1034.79   2.590    159
        878.91   2.200     71
        872.92   2.185     70
        871.09   2.180     91
        865.48   2.166     92
        863.40   2.161    102
        856.32   2.143    136
        848.75   2.124    140
        841.55   2.106     86
        834.23   2.088     39
        833.86   2.087     40
        504.52   1.263    498
        497.19   1.245   1000
        489.75   1.226    474
    

in D2O

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KBr disc

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nujol mull

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