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569-77-7

红陪酚(569-77-7)核磁图(1HNMR)

产品名称:红陪酚

CAS:569-77-7

分子式:C11H8O5

分子量: 220.18

InChI:InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)

InChIKey: WDGFFVCWBZVLCE-UHFFFAOYSA-N

Smiles:C12=C(O)C(O)=C(O)C=C1C=CC=C(O)C2=O

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    Mass

    MS-NW-2484          
    2,3,4,6-tetrahydroxy-5H-benzocyclohepten-5-one
    C11H8O5             (Mass of molecular ion:    220)
    

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

          17.0       4.2
          18.0      24.0
          27.0       1.9
          28.0      17.1
          29.0       2.7
          37.0       1.5
          38.0       2.6
          39.0       8.2
          43.0       1.2
          44.0       3.5
          44.5       1.5
          49.0       1.0
          50.0       5.6
          51.0       6.5
          52.0       2.3
          53.0       4.3
          55.0       1.7
          58.0       1.5
          58.5       1.5
          59.0       3.0
          61.0       1.5
          62.0       4.2
          63.0      12.0
          64.0       4.0
          65.0       2.0
          66.0       1.8
          67.0       1.2
          69.0       1.8
          72.5       1.5
          73.0       1.6
          74.0       3.1
          75.0       2.9
          76.0       1.8
          77.0       3.9
          78.0       3.2
          79.0       1.6
          87.0       2.6
          88.0       2.9
          89.0      23.2
          90.0      12.3
          91.0       1.8
          92.0       2.1
          96.0       6.2
         100.0       3.0
         101.0       1.6
         104.0       1.4
         105.0       1.8
         107.0       1.9
         110.0       3.7
         116.0       1.2
         117.0       2.0
         118.0      29.2
         119.0       3.2
         120.0       1.8
         126.0       1.1
         128.0       2.4
         134.0       1.9
         145.0       6.6
         146.0      25.8
         147.0       3.9
         162.0       1.3
         163.0       8.4
         164.0       1.6
         173.0       1.0
         190.0       1.0
         191.0       4.1
         192.0      88.1
         193.0      10.2
         194.0       1.4
         220.0     100.0
         221.0      12.0
         222.0       1.8
    

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C11 H8 O5 0.036 g : 0.5 ml DMSO-d6
    2,3,4,6-tetrahydroxy-5H-benzocyclohepten-5-one
    ChemicalStructure
        Assign.     Shift(ppm)
    A 15.36 B *1 10.64 C *1 9.49 D *1 9.43 E 7.377 F 7.108 G 6.942 J 6.765

         Hz     ppm     Int.
    

       6140.38  15.365   1000
       4252.44  10.641     97
       3803.22   9.517     31
       3802.49   9.515     33
       3798.83   9.506     44
       3794.43   9.495     58
       3793.95   9.494     58
       3792.72   9.491     56
       3792.24   9.489     56
       3791.75   9.488     55
       3790.53   9.485     53
       3788.33   9.480     48
       3786.13   9.474     42
       3784.18   9.469     37
       3783.69   9.468     37
       3783.20   9.467     36
       3781.74   9.463     34
       3780.76   9.461     34
       3780.27   9.459     34
       3779.30   9.457     35
       3778.32   9.455     35
       3777.83   9.453     36
       3767.82   9.428    168
       2954.35   7.393    259
       2943.12   7.365    279
       2845.95   7.122    305
       2836.67   7.098    347
       2774.66   6.943    640
       2714.11   6.792    217
       2704.59   6.768    213
       2702.64   6.763    228
       2693.12   6.739    188
    

in DMSO-d6

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KBr disc

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