2,3,4-三羥基苯乙酮(528-21-2)核磁圖(¹³CNMR)

產品名稱:2,3,4-三羥基苯乙酮

CAS:528-21-2

分子式:C8H8O4

分子量: 168.15

InChI:InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3

InChIKey: XIROXSOOOAZHLL-UHFFFAOYSA-N

Smiles:C(=O)(C1=CC=C(O)C(O)=C1O)C

Mass

MS-NW-9387          
2',3',4'-trihydroxyacetophenone
C8H8O4              (Mass of molecular ion:    168)

   Source Temperature: 150 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      15.0       1.3
      18.0       1.1
      27.0       1.3
      28.0       1.8
      29.0       1.6
      38.0       1.7
      39.0       5.9
      40.0       1.1
      41.0       1.2
      42.0       1.1
      43.0      10.9
      50.0       1.8
      51.0       5.8
      52.0       1.3
      53.0       4.1
      55.0       1.9
      65.0       2.5
      66.0       1.8
      67.0       1.0
      68.0       1.4
      69.0       1.4
      76.5       1.4
      77.0       1.1
      79.0       9.4
      80.0       1.0
      84.0       1.0
      93.0       3.0
      97.0       1.8
     106.0       1.2
     107.0       5.3
     121.0       1.1
     124.0       1.5
     125.0       5.9
     139.0       2.2
     150.0       4.2
     152.0       1.5
     153.0     100.0
     154.0       7.8
     155.0       1.1
     168.0      49.9
     169.0       5.6

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₈ H₈ O₄	0.038 g : 0.5 ml DMSO-d₆
2',3',4'-trihydroxyacetophenone

    Assign.     Shift(ppm)

      A     *1     12.63
      B     *1     10.
      C     *1      9.
      D             7.313
      E             6.421
      F             2.529
     
     J(D,E)=9.2HZ

     Hz     ppm     Int.

   5046.97  12.629     32
   2927.55   7.326    193
   2918.57   7.303    201
   2570.56   6.433    220
   2561.77   6.411    214
   1010.90   2.530   1000

in DMSO-d6