4-吡啶甲醛肟(696-54-8)紅外圖譜(IR1)

產(chǎn)品名稱:4-吡啶甲醛肟

CAS:696-54-8

分子式:C6H6N2O

分子量: 122.12

InChI:InChI=1S/C6H6N2O/c9-8-5-6-1-3-7-4-2-6/h1-5,9H

InChIKey: OFYLBLSSPQTTHT-UHFFFAOYSA-N

Smiles:C1=NC=CC(C=NO)=C1

Mass

MS-NW-4676          
isonicotinaldehyde oxime
C6H6N2O             (Mass of molecular ion:    122)

   Source Temperature: 260 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      17.0       2.5
      18.0       9.5
      25.0       1.0
      26.0      10.0
      27.0       2.8
      28.0      13.4
      30.0       1.2
      36.0       1.2
      37.0       5.8
      38.0       8.2
      38.5       1.1
      39.0      15.9
      40.0       9.4
      41.0       8.8
      42.0       1.2
      44.0       2.9
      48.0       1.0
      49.0       5.2
      50.0      36.2
      51.0      65.0
      52.0      15.9
      53.0       5.2
      54.0       7.3
      55.0       1.1
      61.0       1.6
      62.0       2.9
      63.0       8.8
      64.0      12.4
      65.0      11.1
      66.0       6.6
      67.0      16.3
      68.0       9.7
      69.0       1.0
      75.0       5.9
      76.0      14.4
      77.0      38.4
      78.0      33.3
      79.0      12.3
      92.0       5.6
      93.0       9.8
      94.0      33.2
      95.0      10.4
     103.0       3.5
     104.0      51.9
     105.0       8.2
     106.0       7.3
     121.0       3.0
     122.0     100.0
     123.0       7.3

parameter in DMSO-d6

90 MHz in CDCl3

¹H NMR	300 MHz
C₆ H₆ N₂ O	30 % in DMSO
isonicotinaldehyde oxime

    Parameter     ppm  Hz

      D(A)         8.83
      D(B)         7.75
       J(A,A')         0.4
       J(A,B)          5.2
       J(A,B')         0.8
       J(A',B)         0.8
       J(A',B')        5.2
       J(B,B')         1.5
     
      D(C)         8.40
     
      D(D)        12.45
     
     BRUEGEL,W. Z.ELEKTROCHEM.(BER.BUNSENGES.PHYS.CHEM.)
     66, 159 (1962)

     Hz     ppm     Int.

   3735.01  12.450   1000
   2652.01   8.840    671
   2650.70   8.836    398
   2647.42   8.825    398
   2646.07   8.820    694
   2519.99   8.400   1000
   2327.97   7.760    695
   2326.66   7.756    407
   2323.33   7.744    398
   2322.02   7.740    671

¹H NMR	89.56 MHz
C₆ H₆ N₂ O	0.042 g : 0.5 ml CDCl₃
isonicotinaldehyde oxime

    Assign.     Shift(ppm)

      A            12.
      B             8.65
      C             8.147
      D             7.55

     Hz     ppm     Int.

    783.91   8.753     27
    783.23   8.746     29
    782.03   8.732     36
    781.69   8.729     38
    781.18   8.723     41
    780.75   8.718     46
    777.59   8.683    761
    776.05   8.666    448
    773.06   8.632    462
    771.44   8.614    846
    767.93   8.575     29
    729.65   8.148   1000
    681.63   7.611     27
    679.32   7.586    799
    677.70   7.567    478
    674.71   7.534    416
    673.08   7.516    746
    669.32   7.474     45

in CDCl3