L-氫化乳清酸(5988-19-2)核磁圖(¹³CNMR)

產(chǎn)品名稱:L-氫化乳清酸

CAS:5988-19-2

分子式:C5H6N2O4

分子量: 158.11

InChI:InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1

InChIKey: UFIVEPVSAGBUSI-REOHCLBHSA-N

Smiles:C1(=O)NC(=O)C[C@@H](C(O)=O)N1

Mass

MS-NW-6083          
(S)-2,6-dioxohexahydro-4-pyrimidinecarboxylic acid
C5H6N2O4            (Mass of molecular ion:    158)

   Source Temperature: 190 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      14.0       1.1
      15.0       5.0
      18.0       1.7
      26.0       2.0
      27.0       4.9
      28.0      28.6
      29.0       1.5
      39.0       1.0
      40.0       4.1
      41.0       5.4
      42.0      11.0
      43.0      44.2
      44.0       8.8
      45.0       4.5
      55.0       4.8
      68.0       1.5
      69.0       2.8
      70.0      55.8
      71.0       2.8
      72.0       1.3
     112.0       2.6
     113.0     100.0
     114.0       6.5
     158.0       4.8

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₅ H₆ N₂ O₄	0.040 g : 0.5 ml DMSO-d₆
(S)-2,6-dioxohexahydro-4-pyrimidinecarboxylic acid

    Assign.     Shift(ppm)

      A     *1     10.1
      B     *1      7.79
      C             4.082
      D     *2      2.894
      E     *2      2.568

     Hz     ppm     Int.

   4043.95  10.119   1000
   3114.50   7.794    646
   1638.67   4.101    362
   1635.50   4.093    570
   1631.59   4.083    719
   1627.44   4.073    576
   1624.27   4.065    386
   1169.92   2.928    554
   1162.35   2.909    623
   1153.08   2.886    758
   1149.41   2.877     81
   1145.51   2.867    652
   1035.40   2.591    515
   1032.47   2.584    514
   1018.55   2.549    418
   1015.87   2.542    416

in DMSO-d6