87-51-4

3-吲哚乙酸(87-51-4)核磁圖(¹HNMR)

產品名稱:3-吲哚乙酸

CAS:87-51-4

分子式:C10H9NO2

分子量: 175.18

InChI:InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

InChIKey: SEOVTRFCIGRIMH-UHFFFAOYSA-N

Smiles:N1C2=C(C=CC=C2)C(CC(O)=O)=C1

Mass

MS-NW-9602          
3-indoleacetic acid
C10H9NO2            (Mass of molecular ion:    175)

   Source Temperature: 200 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      51.0       2.1
      65.0       1.2
      75.0       1.3
      76.0       1.5
      77.0       6.9
     101.0       1.2
     102.0       4.0
     103.0       8.0
     104.0       1.0
     128.0       4.0
     129.0       3.9
     130.0     100.0
     131.0      10.5
     132.0       2.5
     175.0      31.1
     176.0       3.5

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₀ H₉ N O₂	0.041 g : 0.5 ml DMSO-d₆
3-indoleacetic acid

    Assign.     Shift(ppm)

      A     *1     12.2
      B     *1     10.9
      C             7.513
      D             7.361
      E             7.233
      F             7.080
      G             6.991
      J             3.654

     Hz     ppm     Int.

   4863.25  12.169     96
   4354.60  10.897    131
   3006.31   7.523    208
   3005.76   7.521    207
   2998.80   7.504    215
   2998.25   7.503    225
   2997.89   7.502    218
   2947.33   7.375    168
   2946.42   7.373    280
   2945.50   7.371    195
   2939.27   7.355    203
   2938.36   7.353    329
   2937.44   7.351    216
   2891.83   7.236    309
   2889.45   7.230    300
   2838.35   7.103    114
   2837.25   7.100    126
   2831.39   7.085    180
   2830.29   7.082    249
   2829.19   7.080    136
   2823.33   7.065    152
   2822.05   7.062    148
   2801.35   7.010    184
   2800.43   7.008    207
   2794.39   6.993    165
   2793.47   6.990    295
   2792.56   6.988    217
   2786.51   6.973    136
   2785.41   6.970    128
   1460.94   3.656    993
   1460.20   3.654   1000

in DMSO-d6