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17896-21-8

西替沃酮(17896-21-8)红外图谱(IR2)

产品名称:西替沃酮

CAS:17896-21-8

分子式:C6H9NO2S

分子量: 159.21

InChI:InChI=1S/C6H9NO2S/c1-4(8)7-5-2-3-10-6(5)9/h5H,2-3H2,1H3,(H,7,8)

InChIKey: NRFJZTXWLKPZAV-UHFFFAOYSA-N

Smiles:C1(NC(=O)C)CCSC1=O

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    Mass

    MS-NW-6127          
    (+-)-2-acetamido-4-mercaptobutyric acid gamma-thiolactone
    C6H9NO2S            (Mass of molecular ion:    159)
    

       Source Temperature: 160 °C
       Sample Temperature: 120 °C
       Direct, 75 eV
    

          14.0       1.7
          15.0      10.8
          17.0       1.6
          18.0       7.4
          26.0       1.7
          27.0       6.9
          28.0      20.8
          29.0       2.4
          30.0       4.7
          32.0       1.0
          39.0       3.2
          40.0       1.1
          41.0       3.4
          42.0       7.5
          43.0      93.8
          44.0       5.8
          45.0       6.1
          46.0       2.7
          47.0       1.7
          54.0       2.5
          55.0       2.0
          56.0      58.7
          57.0      15.4
          58.0       1.6
          59.0       2.6
          60.0       1.4
          61.0      33.1
          62.0       1.1
          63.0       1.5
          71.0       1.1
          72.0       2.0
          85.0       3.0
          88.0      28.3
          89.0      14.4
          90.0       2.0
          98.0       4.2
          99.0       1.3
         103.0      11.6
         112.0       1.3
         116.0       1.1
         131.0     100.0
         132.0       6.9
         133.0       5.0
         159.0       4.8
    

400 MHz in CDCl3

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    1H NMR 399.65 MHz
    C6 H9 N O2 S 0.035 g : 0.5 ml CDCl3
    (+-)-2-acetamido-4-mercaptobutyric acid gamma-thiolactone
    ChemicalStructure
        Assign.     Shift(ppm)
    A 6.45 B 4.577 C 3.371 D 3.262 E 2.862 F 2.048 G 1.979 J(B,E)=6.8HZ J(B,G)=12.8HZ J(C,D)=-11.4HZ J(C,E)=5.1HZ J(C,G)=12.1HZ J(D,G)=7.0HZ J(D,E)=1.3HZ J(E,G)=-12.5HZ

         Hz     ppm     Int.
    

       1842.65   4.611     34
       1835.94   4.594     69
       1829.47   4.578     61
       1823.12   4.562     71
       1816.28   4.545     37
       1362.92   3.411     36
       1357.79   3.398     45
       1351.56   3.382     68
       1350.83   3.381     54
       1346.44   3.370     73
       1345.70   3.368     56
       1339.48   3.352     71
       1334.35   3.339     64
       1312.26   3.284     45
       1311.16   3.281     50
       1305.30   3.267     51
       1304.20   3.264     52
       1300.90   3.256     32
       1299.80   3.253     33
       1293.95   3.238     31
       1292.85   3.235     30
       1150.51   2.879     41
       1144.90   2.865     44
       1143.55   2.862     46
       1138.06   2.848     44
       1136.60   2.844     31
        818.48   2.048   1000
        811.89   2.032     32
        804.81   2.014     36
        799.44   2.001     52
        792.48   1.983     51
        786.74   1.969     50
        779.79   1.952     50
    

in CDCl3

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KBr disc

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nujol mull

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