4289-96-7

甲酰缬氨酸(4289-96-7)Raman光谱

产品名称:甲酰缬氨酸

CAS:4289-96-7

分子式:C6H11NO3

分子量: 145.16

InChI:InChI=1S/C6H11NO3/c1-4(2)5(6(9)10)7-3-8/h3-5H,1-2H3,(H,7,8)(H,9,10)/t5-/m0/s1

InChIKey: QBYYLBWFBPAOKU-YFKPBYRVSA-N

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

Mass

MS-NW-2290          
N-formyl-DL-valine
C6H11NO3            (Mass of molecular ion:    145)

   Source Temperature: 190 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0       1.7
      17.0       1.2
      18.0       5.7
      19.0       1.0
      26.0       1.1
      27.0      14.2
      28.0      37.8
      29.0      10.5
      30.0       9.4
      38.0       1.3
      39.0      10.4
      40.0       1.4
      41.0      20.3
      42.0       3.7
      43.0      30.2
      44.0       1.9
      45.0       2.8
      46.0      13.9
      53.0       1.5
      54.0       2.2
      55.0      24.6
      56.0      11.3
      57.0      21.6
      58.0       3.0
      59.0       1.0
      68.0       1.0
      69.0       1.7
      70.0       3.4
      72.0      17.8
      73.0       1.2
      74.0       6.1
      75.0       1.3
      82.0       8.1
      83.0       1.4
      84.0       2.9
      85.0     100.0
      86.0       4.8
     100.0      61.7
     101.0       5.3
     102.0       1.6
     103.0      22.8
     104.0       1.0
     127.0       3.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₆ H₁₁ N O₃	0.038 g : 0.5 ml DMSO-d₆
N-formyl-DL-valine

    Assign.     Shift(ppm)

      A            12.7
      B             8.32
      C             8.03
      D             4.229
      E             2.079
      F             0.878

     Hz     ppm     Int.

   3329.60   8.332     67
   3320.99   8.310     69
   3230.51   8.084    235
   3229.96   8.082    239
   1697.77   4.249     92
   1697.04   4.247     96
   1692.46   4.235    100
   1691.73   4.234    106
   1688.98   4.227     97
   1688.25   4.225    104
   1683.67   4.213     93
   1682.93   4.212    101
    840.73   2.104     53
    835.24   2.090     60
    833.96   2.087     77
    828.46   2.073     74
    827.36   2.071     65
    821.68   2.056     53
    357.36   0.895    677
    350.95   0.879   1000
    344.35   0.862    679

in D2O

in DMSO-d6

KBr disc

nujol mull

4880 A,200 M,powder