3471-31-6

5-甲氧基吲哚-3-乙酸(3471-31-6)核磁圖(¹³CNMR)

產(chǎn)品名稱:5-甲氧基吲哚-3-乙酸

CAS:3471-31-6

分子式:C11H11NO3

分子量: 205.21

InChI:InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)

InChIKey: COCNDHOPIHDTHK-UHFFFAOYSA-N

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

Mass

MS-NW-7966          
5-methoxy-3-indoleacetic acid
C11H11NO3           (Mass of molecular ion:    205)

   Source Temperature: 210 °C
   Sample Temperature: 140 °C
   Direct, 75 eV

      28.0       1.3
      39.0       1.6
      50.0       1.0
      51.0       2.0
      52.0       1.3
      62.0       1.4
      63.0       3.3
      64.0       1.1
      75.0       1.2
      77.0       1.4
      80.0       1.8
      89.0       5.0
      90.0       4.3
     102.0       1.1
     106.0       1.2
     116.0       2.7
     117.0      10.5
     118.0       1.7
     128.0       1.1
     129.0       1.3
     130.0       1.2
     134.0       2.0
     144.0       2.3
     145.0      17.2
     146.0       2.8
     159.0       1.9
     160.0     100.0
     161.0      12.3
     162.0       5.4
     190.0       1.2
     205.0      52.4
     206.0       6.6

400 MHz in DMSO-d6

90 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₁H₁₁NO₃	0.039 g : 0.5 ml DMSO-d₆
5-methoxy-3-indoleacetic acid

    Assign.     Shift(ppm)

     A          12.
     B          10.7
     C           7.252
     D           7.191
     E           7.001
     F           6.740
     G           3.743
     J           3.621

     Hz     ppm     Int.

   4857.17  12.150      5
   4292.98  10.739     55
   2903.57   7.263    137
   2894.78   7.241    148
   2875.73   7.194    109
   2873.16   7.187    106
   2799.89   7.004    120
   2797.33   6.998    121
   2699.69   6.753     89
   2697.31   6.747     84
   2690.90   6.731     80
   2688.52   6.725     77
   1566.73   3.919      6
   1518.37   3.798      6
   1496.21   3.743   1000
   1447.85   3.622    342
   1423.49   3.561      8

¹H NMR	89.56 MHz
C₁₁ H₁₁ N O₃	0.042 g : 0.5 ml DMSO-d₆
5-methoxy-3-indoleacetic acid

    Assign.     Shift(ppm)

      A     *1     12.2
      B     *1     10.7
      C             7.24
      D             7.21
      E             7.00
      F             6.75
      G             3.743
      J             3.623

     Hz     ppm     Int.

    962.30  10.745     54
    654.69   7.311    110
    654.20   7.305    109
    645.51   7.208    260
    642.97   7.180    107
    628.61   7.019    111
    626.17   6.992    125
    608.79   6.798    100
    606.54   6.773     78
    600.20   6.702     69
    597.75   6.675     55
    335.35   3.745   1000
    330.96   3.696     28
    330.27   3.688     27
    324.61   3.625    340

in DMSO-d6