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298-81-7

花椒毒素(298-81-7)红外图谱(IR1)

产品名称:花椒毒素

CAS:298-81-7

分子式:C12H8O4

分子量: 216.19

InChI:InChI=1S/C12H8O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-6H,1H3

InChIKey: QXKHYNVANLEOEG-UHFFFAOYSA-N

Smiles:C1(=O)OC2=C(OC)C3OC=CC=3C=C2C=C1

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    Mass

    MS-NW-1990          
    xanthotoxin
    C12H8O4             (Mass of molecular ion:    216)
    

       Source Temperature: 200 °C
       Sample Temperature: 130 °C
       Direct, 75 eV
    

          15.0       1.3
          18.0       1.6
          28.0       2.0
          37.0       1.1
          38.0       1.6
          39.0       2.9
          43.0       1.2
          44.0       1.4
          44.5       4.7
          50.0       2.5
          51.0       4.9
          53.0       1.2
          61.0       1.4
          62.0       4.4
          63.0      10.9
          72.5       1.9
          74.0       1.9
          75.0       2.3
          77.0       1.3
          79.0       1.3
          86.0       1.2
          87.0       1.6
          88.0       1.9
          89.0      16.4
          90.0       1.5
         102.0       1.2
         108.0       2.2
         117.0       1.6
         129.0       1.5
         131.0       1.6
         145.0      13.2
         146.0       1.3
         158.0       1.6
         159.0       1.1
         160.0       1.1
         171.0       1.2
         173.0      36.0
         174.0       4.1
         187.0       2.3
         188.0       8.3
         189.0       1.0
         201.0      23.8
         202.0       3.0
         215.0       1.6
         216.0     100.0
         217.0      13.3
         218.0       1.6
    

90 MHz in CDCl3

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    1H NMR 89.56 MHz
    C12 H8 O4 0.031 g : 0.5 ml CDCl3
    xanthotoxin
    ChemicalStructure
        Assign.     Shift(ppm)
    A 7.764 B 7.689 C 7.346 D 6.818 E 6.363 F 4.293 J(A,E)=9.6HZ. J(B,D)=2.2HZ.

         Hz     ppm     Int.
    

        700.19   7.819     70
        699.81   7.814     69
        690.56   7.711     78
        690.19   7.707     91
        689.81   7.703     90
        687.56   7.678     84
        657.81   7.345    104
        611.75   6.831    119
        609.50   6.806    114
        574.44   6.415     80
        574.06   6.410     85
        564.81   6.307     71
        564.44   6.303     68
        384.44   4.293   1000
    

KBr disc

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4880 A,200 M,powder

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