58-15-1

氨基比林(58-15-1)Raman光谱

产品名称:氨基比林

CAS:58-15-1

分子式:C13H17N3O

分子量: 231.29

InChI:InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3

InChIKey: RMMXTBMQSGEXHJ-UHFFFAOYSA-N

Smiles:N1(C)C(C)=C(N(C)C)C(=O)N1C1=CC=CC=C1

Mass

MS-NW-8084          
4-dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one
C13H17N3O           (Mass of molecular ion:    231)

   Source Temperature: 180 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      15.0      10.4
      18.0       2.8
      27.0       1.8
      28.0       7.5
      29.0       2.9
      30.0       1.7
      39.0       2.4
      40.0       1.0
      41.0       2.2
      42.0       9.7
      43.0       2.4
      44.0       2.3
      51.0       3.1
      54.0       2.8
      55.0       4.8
      56.0     100.0
      57.0       5.3
      64.0       1.7
      66.0       1.3
      67.0       2.7
      68.0       4.7
      69.0       1.8
      70.0       5.7
      71.0       8.2
      77.0       8.3
      82.0       4.0
      83.0       3.7
      84.0       1.2
      91.0       2.0
      97.0      41.2
      98.0       3.1
     104.0       1.3
     105.0       1.0
     111.0      13.3
     112.0       8.8
     115.5       1.3
     119.0       1.1
     121.0       1.2
     123.0       5.2
     132.0       1.1
     137.0       1.0
     147.0       1.2
     216.0       2.1
     230.0       4.6
     231.0      34.4
     232.0       5.9

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₁₃ H₁₇ N₃ O	0.038 g : 0.5 ml CDCl₃
4-dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one

    Assign.     Shift(ppm)

      A             7.41
      B             7.39
      C             7.22
      D             2.933
      E             2.784
      F             2.190
     
     A,B AND C WERE CONFIRMED BY LAOCN PROGRAM.

     Hz     ppm     Int.

    666.50   7.442    136
    665.44   7.431     65
    664.63   7.422     38
    664.06   7.415     24
    663.94   7.414     24
    661.94   7.392    326
    657.50   7.342     26
    653.44   7.297     38
    651.94   7.280     28
    650.25   7.261     25
    648.38   7.240     22
    644.81   7.200     24
    262.75   2.934    645
    249.44   2.786   1000
    196.19   2.191    611

KBr disc