DL-高磺基丙氨酸(504-33-6)核磁圖(¹HNMR)

產(chǎn)品名稱:DL-高磺基丙氨酸

CAS:504-33-6

分子式:C4H9NO5S

分子量: 183.18

InChI:InChI=1S/C4H9NO5S/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H,8,9,10)

InChIKey: VBOQYPQEPHKASR-UHFFFAOYSA-N

Smiles:C(O)(=O)C(N)CCS(O)(=O)=O

Mass

MS-NW-4998          
DL-homocysteic acid
C4H9NO5S            (Mass of molecular ion:    183)

   Source Temperature: 230 °C
   Sample Temperature: 260 °C
   Direct, 75 eV

      12.0       1.1
      16.0      19.2
      17.0      27.1
      18.0      94.9
      20.0       1.0
      26.0       1.9
      27.0       2.6
      28.0      53.1
      29.0       1.4
      30.0       1.3
      32.0       4.1
      34.0       2.1
      39.0       2.4
      40.0       1.1
      41.0       2.6
      42.0       1.4
      43.0       1.1
      44.0      29.2
      48.0      32.5
      50.0       2.0
      52.0       1.3
      53.0       1.1
      54.0       2.0
      55.0       1.6
      56.0       1.2
      64.0     100.0
      65.0       1.2
      66.0       4.4
      80.0       1.3
      82.0       1.0
      92.0       1.0
      93.0       2.1
      94.0       1.0

400 MHz in D2O

¹H NMR	399.65 MHz
C₄ H₉ N O₅ S	0.037 g : 0.5 ml D₂O
DL-homocysteic acid

    Assign.     Shift(ppm)

      A             4.260
      B     *1      3.138
      C     *1      3.091
      D     *2      2.435
      E     *2      2.347
     
     THE SOLVENT PEAK SUPPRESSED.

     Hz     ppm     Int.

   1708.98   4.277    485
   1702.51   4.261   1000
   1696.04   4.244    490
   1272.09   3.184    115
   1265.75   3.168    150
   1262.82   3.160    136
   1258.06   3.148    395
   1256.47   3.144    214
   1251.71   3.133    417
   1248.66   3.125    503
   1246.22   3.119    427
   1242.31   3.109    453
   1240.11   3.103    521
   1236.94   3.096    425
   1230.96   3.081    447
   1226.07   3.068    124
   1222.90   3.060    160
   1216.92   3.045    130
    986.69   2.469    176
    984.01   2.463    108
    980.10   2.453    123
    978.03   2.448    281
    971.80   2.432    397
    969.12   2.425    249
    965.58   2.417    209
    962.65   2.409    370
    956.18   2.393    205
    954.96   2.390    231
    948.61   2.374    344
    945.56   2.366    209
    942.26   2.358    237
    939.21   2.351    335
    933.11   2.335    248
    930.79   2.330    130
    927.37   2.321    104
    924.44   2.314    152

in D2O