694-85-9

1-甲基-2-吡啶酮(694-85-9)質(zhì)譜(MS)

產(chǎn)品名稱:1-甲基-2-吡啶酮

CAS:694-85-9

分子式:C6H7NO

分子量: 109.13

InChI:InChI=1S/C6H7NO/c1-7-5-3-2-4-6(7)8/h2-5H,1H3

InChIKey: DVVGIUUJYPYENY-UHFFFAOYSA-N

Smiles:C1(=O)N(C)C=CC=C1

Mass

MS-NW-3316          
1-methyl-2-pyridone
C6H7NO              (Mass of molecular ion:    109)

   Source Temperature: 280 °C
   Sample Temperature: 180 °C
   Reservoir, 75 eV

      15.0       5.3
      26.0       3.6
      27.0       6.7
      28.0       3.5
      37.0       3.1
      38.0       5.9
      39.0      25.9
      39.5       1.3
      40.0       5.0
      40.5       1.2
      41.0       4.1
      42.0      23.5
      49.0       1.7
      50.0       6.2
      51.0       7.8
      52.0       5.7
      53.0      11.4
      53.5       1.2
      54.0       6.8
      54.5       1.2
      55.0      12.3
      64.0       1.7
      65.0       1.3
      66.0       3.8
      68.0       4.6
      78.0       2.2
      79.0       2.1
      80.0      38.3
      81.0      59.9
      82.0       3.8
      94.0       1.4
     108.0       5.1
     109.0     100.0
     110.0       7.3

parameter in CDCl3

90 MHz in CDCl3

¹H NMR	300 MHz
C₆ H₇ N O	0.65 M in CDCl₃
1-methyl-2-pyridone

    Parameter     ppm  Hz

      D(A)         6.57
      D(B)         7.34
      D(C)         6.17
      D(D)         7.32
       J(A,B)          9.12
       J(A,C)          1.38
       J(A,D)          0.70
       J(B,C)          6.66
       J(B,D)          2.07
       J(C,D)          6.67
     
      D(E)         3.59
     
     VON OSTWALDEN,P.W. & ROBERTS,J.D. J.ORG.CHEM. 36, 3792 (1971)

     Hz     ppm     Int.

   2211.14   7.370     34
   2209.12   7.364     49
   2204.51   7.348     37
   2202.42   7.341     68
   2200.36   7.335    121
   2199.69   7.332    103
   2198.66   7.329     50
   2197.60   7.325     22
   2195.75   7.319     20
   2193.77   7.313    128
   2192.95   7.310    102
   2191.99   7.307     51
   2190.93   7.303     19
   1976.53   6.588     54
   1975.29   6.584     78
   1974.08   6.580     48
   1967.73   6.559     45
   1966.56   6.555     72
   1965.36   6.551     51
   1858.30   6.194     47
   1856.95   6.190     47
   1851.63   6.172     90
   1850.25   6.167     87
   1844.97   6.150     44
   1843.62   6.145     43
   1077.01   3.590   1000

¹H NMR	89.56 MHz
C₆ H₇ N O	0.04 ml : 0.5 ml CDCl₃
1-methyl-2-pyridone

    Assign.     Shift(ppm)

      A             7.35
      B             7.34
      C             6.538
      D             6.165
      E             3.541

     Hz     ppm     Int.

    664.13   7.416     64
    662.50   7.398     80
    660.25   7.373     75
    657.63   7.343     76
    656.63   7.332     81
    655.81   7.323    100
    654.50   7.308     51
    653.63   7.299     86
    650.00   7.258     76
    647.88   7.235     35
    590.38   6.593     81
    589.13   6.579     97
    580.81   6.486     64
    579.31   6.469     71
    558.88   6.241     61
    557.50   6.225     57
    552.31   6.167     82
    550.81   6.151     97
    545.56   6.092     48
    544.19   6.077     44
    317.19   3.542   1000

in CDCl3