西替沃酮(17896-21-8)質(zhì)譜(MS)

產(chǎn)品名稱: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

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

¹H NMR	399.65 MHz
C₆ H₉ N O₂ S	0.035 g : 0.5 ml CDCl₃
(+-)-2-acetamido-4-mercaptobutyric acid gamma-thiolactone

    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