1136-45-4

5-甲基-3-苯基异恶唑-4-羧酸(1136-45-4)核磁图(¹HNMR)

产品名称:5-甲基-3-苯基异恶唑-4-羧酸

CAS:1136-45-4

分子式:C11H9NO3

分子量: 203.19

InChI:InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(12-15-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)

InChIKey: PENHKTNQUJMHIR-UHFFFAOYSA-N

Smiles:O1C(C)=C(C(O)=O)C(C2=CC=CC=C2)=N1

Mass

MS-NW-7772          
5-methyl-3-phenyl-4-isoxazolecarboxylic acid
C11H9NO3            (Mass of molecular ion:    203)

   Source Temperature: 170 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      14.0       2.6
      15.0      13.9
      26.0       3.9
      27.0      10.4
      28.0       1.4
      29.0       3.5
      30.0       1.9
      31.0       1.3
      37.0       3.7
      38.0       7.5
      39.0      19.4
      40.0       2.3
      41.0       1.4
      42.0       3.6
      43.0      87.4
      44.0       2.6
      45.0       6.0
      49.0       2.0
      50.0      24.4
      51.0      65.9
      52.0       8.3
      53.0       2.1
      54.0       1.0
      55.0       1.2
      61.0       3.7
      62.0       8.8
      63.0      17.1
      64.0       5.0
      65.0       5.7
      66.0       4.7
      67.0       1.4
      68.0       1.9
      69.0       5.0
      73.0       1.6
      74.0      10.1
      75.0      11.8
      76.0      13.6
      77.0      94.6
      78.0      10.5
      85.0       1.1
      86.0       2.4
      87.0       4.1
      88.0       5.6
      89.0      14.4
      90.0       6.6
      91.0       3.1
      92.0       1.1
      93.0      38.8
      94.0       4.4
      98.0       2.0
      99.0       1.5
     101.0       2.3
     102.0       6.0
     103.0       6.6
     104.0      10.0
     105.0      11.0
     106.0       1.1
     114.0       3.6
     115.0       5.8
     116.0      17.2
     117.0      12.4
     118.0       1.6
     119.0       1.6
     120.0       2.0
     126.0       3.7
     127.0       5.2
     128.0       5.8
     129.0       2.2
     130.0       1.5
     132.0       1.4
     142.0       5.5
     143.0      25.8
     144.0     100.0
     145.0      10.8
     146.0       2.1
     159.0      76.7
     160.0       9.6
     161.0       6.8
     178.0       1.2
     188.0      11.5
     189.0       1.5
     202.0       2.3
     203.0      64.7
     204.0       8.2
     205.0       1.0

90 MHz in DMSO-d6

¹H NMR	89.56 MHz
C₁₁ H₉ N O₃	0.04 g : 0.5 ml DMSO-d₆
5-methyl-3-phenyl-4-isoxazolecarboxylic acid

    Assign.     Shift(ppm)

      A            13.1
      B           7.7 to 7.40
      C             2.701

     Hz     ppm     Int.

    688.87   7.692     55
    686.82   7.669     65
    686.13   7.662     77
    683.11   7.628     98
    682.23   7.618    121
    679.98   7.593    133
    678.91   7.581    188
    676.56   7.555    138
    675.49   7.543    139
    673.14   7.517    343
    671.78   7.501    145
    670.61   7.488    194
    667.87   7.458     91
    667.09   7.449     69
    666.21   7.439     94
    664.55   7.421     26
    662.99   7.403     28
    241.99   2.702   1000

in DMSO-d6