D-乙硫氨基酪酸(535-32-0)紅外圖譜(IR1)

產(chǎn)品名稱: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

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

¹H NMR	399.65 MHz
C₆ H₁₃ N O₂ S	saturated in D₂O
S-ethyl-D-homocysteine

    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