81-64-1

1,4-二羟基蒽醌(81-64-1)红外图谱(IR1)

产品名称:1,4-二羟基蒽醌

CAS:81-64-1

分子式:C14H8O4

分子量: 240.21

InChI:InChI=1S/C14H8O4/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,15-16H

InChIKey: GUEIZVNYDFNHJU-UHFFFAOYSA-N

Smiles:C1(O)=C2C(C(=O)C3=C(C2=O)C=CC=C3)=C(O)C=C1

Mass

MS-NW-6979          
1,4-dihydroxyanthraquinone
C14H8O4             (Mass of molecular ion:    240)

   Source Temperature: 220 °C
   Sample Temperature: 130 °C
   Direct, 75 eV

      18.0       2.8
      28.0       1.3
      39.0       1.1
      50.0       2.6
      51.0       5.4
      52.0       1.1
      53.0       2.6
      55.0       1.4
      62.0       1.0
      63.0       2.5
      63.5       1.0
      64.0       3.0
      66.0       1.2
      74.0       2.1
      75.0       3.8
      76.0       3.4
      77.0       4.7
      78.0       2.1
      79.0       2.3
      92.0       3.7
     101.0       3.2
     102.0       6.7
     105.0       2.2
     120.0       3.5
     126.0       1.7
     127.0       4.0
     128.0       7.4
     129.0       2.1
     139.0       1.0
     155.0       2.2
     156.0       1.3
     157.0       1.2
     158.0       1.6
     183.0       4.9
     184.0       3.4
     211.0       1.5
     212.0       3.9
     239.0      14.9
     240.0     100.0
     241.0      15.2
     242.0       2.1

400 MHz in CDCl3

parameter in CDCl3

¹H NMR	399.65 MHz
C₁₄ H₈ O₄	saturated in CDCl₃
1,4-dihydroxyanthraquinone

    Assign.     Shift(ppm)

      A            12.9
      B             8.323
      C             7.826
      D             7.290

     Hz     ppm     Int.

   5145.08  12.874    953
   3335.18   8.346     32
   3334.33   8.344     35
   3330.69   8.335    254
   3327.49   8.327    233
   3324.92   8.320    225
   3321.51   8.312    261
   3317.87   8.302     35
   3136.45   7.848     39
   3135.60   7.846     42
   3132.18   7.838    301
   3128.76   7.829    257
   3126.20   7.823    246
   3122.99   7.815    271
   3121.07   7.810     21
   3119.36   7.806     32
   3118.51   7.804     23
   2913.80   7.291   1000

¹H NMR	300 MHz
C₁₄ H₈ O₄	5 mol% in CDCl₃
1,4-dihydroxyanthraquinone

    Parameter     ppm  Hz

      D(A)         8.300
      D(B)         7.790
       J(A,A')         0.56
       J(A,B)          7.86
       J(A,B')         1.31
       J(A',B)         1.31
       J(A',B')        7.86
       J(B,B')         7.40
     
      D(C)         7.259
      D(D)        12.807
       J(C,C')         0.0
       J(C,D)          0.0
       J(C,D')         0.42
       J(C',D)         0.42
       J(C',D')        0.0
       J(D,D')         0.0
     
     CRECELY,K.M. ET AL. J.MAGN.RESON. 1, 633 (1969)

     Hz     ppm     Int.

   3842.12  12.807   1000
   2499.28   8.331     22
   2498.30   8.328     27
   2494.68   8.316    305
   2491.38   8.305    290
   2488.90   8.296    280
   2485.54   8.285    350
   2481.93   8.273     33
   2481.05   8.270     28
   2345.97   7.820     29
   2345.15   7.817     34
   2341.48   7.805    344
   2338.12   7.794    280
   2335.70   7.786    285
   2332.34   7.774    311
   2328.78   7.763     27
   2327.80   7.759     22
   2177.74   7.259   1000

in CDCl3