59026-32-3

4-甲基撲米酮(59026-32-3)紅外圖譜(IR1)

產(chǎn)品名稱:4-甲基撲米酮

CAS:59026-32-3

分子式:C13H16N2O2

分子量: 232.28

InChI:InChI=1S/C13H16N2O2/c1-3-13(10-6-4-9(2)5-7-10)11(16)14-8-15-12(13)17/h4-7H,3,8H2,1-2H3,(H,14,16)(H,15,17)

InChIKey: QEZWGNXBAXQVJT-UHFFFAOYSA-N

Smiles:C1NC(=O)C(CC)(C2=CC=C(C)C=C2)C(=O)N1

¹HNMR

IR1

Raman

400 MHz in DMSO-d6

90 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₃ H₁₆ N₂ O₂	0.038 g : 0.5 ml DMSO-d₆
5-ethyl-5-(p-tolyl)-2,3-dihydro-4,6(1H,5H)-pyrimidinedione

    Assign.     Shift(ppm)

      A     *1      8.69
      B     *1      8.67
      C             7.17
      D             7.16
      E     *2      4.078
      F     *2      3.931
      G             2.272
      J             1.941
      K             0.849

     Hz     ppm     Int.

   3471.22   8.686    181
   3466.34   8.674    176
   2875.06   7.194     62
   2872.16   7.187     36
   2866.06   7.172    651
   2864.07   7.167    733
   2861.18   7.160     73
   2858.12   7.152     47
   2856.29   7.147     63
   2855.22   7.145     79
   1641.85   4.109     31
   1636.51   4.095     65
   1631.16   4.082     53
   1630.10   4.079     62
   1624.91   4.066     90
   1619.72   4.053     44
   1576.23   3.945    138
   1564.48   3.915     99
    908.36   2.273   1000
    786.74   1.969     56
    779.57   1.951    200
    772.55   1.934    208
    765.53   1.916     65
    346.53   0.868    240
    339.51   0.850    566
    332.34   0.832    225

¹H NMR	89.56 MHz
C₁₃ H₁₆ N₂ O₂	0.047 g : 0.5 ml DMSO-d₆
5-ethyl-5-(p-tolyl)-2,3-dihydro-4,6(1H,5H)-pyrimidinedione

    Assign.     Shift(ppm)

      A     *1      8.65
      B     *1      8.61
      C             7.17
      D          4.27 to 3.80
      E             2.272
      F             1.95
      G             0.854

     Hz     ppm     Int.

    775.00   8.654     81
    773.50   8.637     70
    772.19   8.623     77
    771.38   8.613     81
    641.81   7.167   1000
    366.75   4.096     32
    361.81   4.040     57
    356.25   3.978     88
    203.50   2.273    602
    178.25   1.991     88
    171.19   1.912    102
    164.69   1.839     37
     83.00   0.927    116
     76.13   0.851    243
     72.06   0.805     30
     71.56   0.800     30
     68.88   0.770     85

KBr disc

4880 A,200 M,powder

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4-甲基撲米酮(59026-32-3)紅外圖譜(IR1)