7598-91-6

5-羟基-2-甲基吲哚-3-羧酸乙酯(7598-91-6)Raman光谱

产品名称:5-羟基-2-甲基吲哚-3-羧酸乙酯

CAS:7598-91-6

分子式:C12H13NO3

分子量: 219.24

InChI:InChI=1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3

InChIKey: BSNHKSUAAMJXBB-UHFFFAOYSA-N

Smiles:N1C2=C(C=C(O)C=C2)C(C(OCC)=O)=C1C

Mass

MS-NW-7875          
ethyl 5-hydroxy-2-methyl-3-indolecarboxylate
C12H13NO3           (Mass of molecular ion:    219)

   Source Temperature: 180 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      18.0       2.5
      27.0       3.1
      28.0       3.9
      29.0       3.5
      31.0       1.1
      39.0       4.0
      42.0       1.5
      43.0       1.2
      50.0       1.2
      51.0       2.9
      52.0       2.7
      53.0       3.9
      55.0       1.4
      58.5       1.9
      63.0       4.1
      64.0       2.6
      65.0       7.9
      66.0       1.3
      72.5       1.3
      73.0       1.8
      75.0       2.0
      76.0       1.6
      77.0       2.4
      78.0       1.3
      80.0       3.0
      81.0       2.7
      86.5       2.1
      87.0       6.7
      89.0       7.0
      90.0       5.7
      91.0       8.2
      92.0       1.5
     101.0       1.2
     102.0       1.0
     105.0       1.9
     116.0       4.8
     117.0       8.7
     118.0       5.6
     119.0       4.0
     128.0       1.2
     144.0       7.4
     145.0      15.4
     146.0      28.5
     147.0      22.6
     148.0       2.7
     160.0       1.4
     161.0       1.6
     162.0       4.8
     172.0      13.7
     173.0      22.2
     174.0      85.3
     175.0      11.3
     176.0       1.4
     190.0      51.3
     191.0      21.0
     192.0       2.7
     204.0       4.0
     218.0       4.2
     219.0     100.0
     220.0      14.0
     221.0       1.7

parameter in DMSO-d6

¹H NMR	300 MHz
C₁₂ H₁₃ N O₃	0.041 g : 0.5 ml DMSO-d₆
ethyl 5-hydroxy-2-methyl-3-indolecarboxylate

    Parameter     ppm  Hz

      D(A)        11.5
     
      D(B)         8.85
     
      D(C)         7.360
      D(D)         7.157
      D(E)         6.644
       J(C,D)          0.0
       J(C,E)          2.4
       J(D,E)          8.6
     
      D(F)         4.264
      D(J)         1.352
       J(F,J)          7.1
     
      D(G)         2.619

     Hz     ppm     Int.

   3450.00  11.500     77
   2655.04   8.850    498
   2209.22   7.364    257
   2206.87   7.356    262
   2151.56   7.172    236
   2143.00   7.143    263
   1998.54   6.662    139
   1996.28   6.654    137
   1989.98   6.633    125
   1987.63   6.625    122
   1289.92   4.300    124
   1282.87   4.276    373
   1275.72   4.252    379
   1268.67   4.229    130
    785.69   2.619   1000
    412.67   1.376    377
    405.62   1.352    750
    398.56   1.329    365

in DMSO-d6