144-98-9

DL-别苏氨酸(144-98-9)质谱(MS)

产品名称:DL-别苏氨酸

CAS:144-98-9

分子式:C4H9NO3

分子量: 119.12

InChI:InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1

InChIKey: AYFVYJQAPQTCCC-HRFVKAFMSA-N

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

¹HNMR

IR1

IR2

Mass

MS-NW-5081          
allo-DL-threonine
C4H9NO3             (Mass of molecular ion:    119)

   Source Temperature: 180 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      14.0       1.6
      15.0       5.6
      17.0       1.0
      18.0       7.2
      19.0       4.4
      26.0       1.8
      27.0       8.3
      28.0      37.7
      29.0      50.8
      30.0      21.7
      31.0       1.9
      39.0       1.8
      41.0       2.0
      42.0       4.6
      43.0       9.9
      44.0       6.7
      45.0      24.5
      46.0       4.0
      47.0       1.1
      54.0       1.8
      55.0       1.5
      56.0      16.7
      57.0      95.1
      58.0      10.7
      59.0       3.0
      60.0       2.5
      72.0       1.5
      74.0      19.4
      75.0     100.0
      76.0       3.3
      77.0       1.6
     101.0       1.8
     104.0       3.0

parameter in D2O

¹H NMR	300 MHz
C₄ H₉ N O₃	0.047 g : 0.5 ml D₂O
allo-DL-threonine

    Parameter     ppm  Hz

      D(A)         4.358
      D(B)         3.848
      D(C)         1.216
       J(A,B)          3.9
       J(A,C)          6.6
       J(B,C)          0.

     Hz     ppm     Int.

   1319.31   4.398     41
   1315.39   4.385     46
   1312.72   4.376    123
   1308.81   4.363    130
   1306.14   4.354    126
   1302.22   4.341    131
   1299.55   4.332     46
   1295.64   4.319     45
   1156.34   3.854    342
   1152.45   3.841    325
    368.10   1.227   1000
    361.52   1.205    984

KBr disc