289-95-2

嘧啶(289-95-2)ESR图谱

产品名称:嘧啶

CAS:289-95-2

分子式:C4H4N2

分子量: 80.09

InChI:InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H

InChIKey: CZPWVGJYEJSRLH-UHFFFAOYSA-N

Smiles:C1=NC=CC=N1

Mass

MS-IW-3052          
pyrimidine
C4H4N2              (Mass of molecular ion:     80)

   Source Temperature: 210 °C
   Sample Temperature: 160 °C
   Reservoir, 75 eV

      25.0       1.8
      26.0      27.5
      27.0       2.5
      28.0       5.8
      38.0       1.7
      39.0       1.6
      50.0       1.2
      51.0       7.6
      52.0      15.5
      53.0      38.3
      54.0       1.5
      79.0       3.9
      80.0     100.0
      81.0       5.4

parameter in CDCl3

400 MHz in CDCl3

¹H NMR	300 MHz
C₄ H₄ N₂	3 wt% in CDCl₃
pyrimidine

    Parameter     ppm  Hz

      D(A)         9.26
      D(B)         8.78
      D(C)         7.36
       J(A,B)          0.0
       J(A,C)          1.5
       J(B,C)          5.0
     
     REDDY,G.S. ET AL. J.AM.CHEM.SOC. 84, 336 (1962)
     J(C-13,A):206.OHZ. J(C-13,B):181.8HZ. J(C-13,C):168.OHZ.

     Hz     ppm     Int.

   2778.74   9.262    521
   2777.26   9.258    523
   2636.52   8.788    979
   2631.54   8.772   1000
   2213.71   7.379    136
   2212.23   7.374    138
   2208.73   7.362    263
   2207.23   7.357    262
   2203.72   7.346    132
   2202.24   7.341    130

¹H NMR	399.65 MHz
C₄ H₄ N₂	0.05 ml : 0.5 ml CDCl₃
pyrimidine

    Assign.     Shift(ppm)

      A             9.266
      B             8.779
      C             7.376

     Hz     ppm     Int.

   3703.46   9.267    436
   3524.02   8.818     28
   3518.98   8.806     46
   3511.35   8.787   1000
   3506.32   8.774    969
   3498.54   8.755     29
   2954.10   7.392    311
   2952.58   7.388    310
   2949.07   7.380    554
   2947.54   7.376    536
   2944.03   7.367    282
   2942.66   7.364    281

in CDCl3