117-10-2

1,8-二羟基蒽醌(117-10-2)红外图谱(IR1)

产品名称:1,8-二羟基蒽醌

CAS:117-10-2

分子式:C14H8O4

分子量: 240.21

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

InChIKey: QBPFLULOKWLNNW-UHFFFAOYSA-N

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

Mass

MS-NW-4103          
1,8-dihydroxyanthraquinone
C14H8O4             (Mass of molecular ion:    240)

   Source Temperature: 180 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      28.0       1.1
      39.0       1.7
      51.0       2.4
      53.0       1.0
      62.0       2.1
      63.0       4.7
      64.0       2.9
      69.0       1.8
      74.0       1.4
      75.0       2.1
      76.0       1.1
      77.0       1.5
      86.0       1.1
      87.0       1.1
      91.0       1.3
      92.0       6.0
     101.0       1.2
     102.0       2.0
     106.0       1.2
     119.0       1.1
     120.0       3.5
     126.0       1.5
     127.0       3.3
     128.0       4.6
     137.0       1.5
     138.0       6.0
     139.0       2.0
     155.0       4.3
     156.0       1.7
     183.0       1.5
     184.0      11.8
     185.0       1.6
     211.0       2.3
     212.0      14.1
     213.0       2.1
     223.0       4.8
     224.0       1.2
     239.0       3.1
     240.0     100.0
     241.0      15.7
     242.0       2.0

parameter in CDCl3

90 MHz in CDCl3

¹H NMR	300 MHz
C₁₄ H₈ O₄	5 mol% in CDCl₃
1,8-dihydroxyanthraquinone

    Parameter     ppm  Hz

      D(A)         7.794
      D(B)         7.641
      D(C)         7.257
      D(D)        11.978
       J(A,B)          7.51
       J(A,C)          1.15
       J(A,D)          0.0
       J(B,C)          8.48
       J(B,D)          0.41
       J(C,D)          0.0
     
     CRECELY,K.M. ET AL. J.MAGN.RESON. 1, 633 (1969)

     Hz     ppm     Int.

   3593.43  11.978   1000
   2342.86   7.810    289
   2341.71   7.806    298
   2335.38   7.785    404
   2334.19   7.781    404
   2300.13   7.667    276
   2291.86   7.640    340
   2284.20   7.614    231
   2181.75   7.272    377
   2180.61   7.269    373
   2173.35   7.244    325
   2172.16   7.241    321

¹H NMR	89.56 MHz
C₁₄ H₈ O₄	0.045 g : 0.5 ml CDCl₃
1,8-dihydroxyanthraquinone

    Assign.     Shift(ppm)

      A            11.98
      B             7.759
      C             7.654
      D             7.256

     Hz     ppm     Int.

   1072.99  11.981   1000
    701.88   7.837    136
    700.00   7.816    216
    694.45   7.755    621
    692.57   7.734    677
    691.71   7.724    413
    683.85   7.636    474
    676.42   7.553    186
    653.77   7.300    490
    651.98   7.280    487
    645.91   7.213    297
    644.12   7.193    301

in CDCl3