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3952-78-1

茜素络合指示剂(3952-78-1)Raman光谱

产品名称:茜素络合指示剂

CAS:3952-78-1

分子式:C19H15NO8

分子量: 385.32

InChI:InChI=1S/C19H15NO8/c21-13(22)7-20(8-14(23)24)6-9-5-12-15(19(28)16(9)25)18(27)11-4-2-1-3-10(11)17(12)26/h1-5,25,28H,6-8H2,(H,21,22)(H,23,24)

InChIKey: PWIGYBONXWGOQE-UHFFFAOYSA-N

Smiles:C(O)(=O)CN(CC(O)=O)CC1=C(O)C(O)=C2C(=C1)C(=O)C1=C(C=CC=C1)C2=O

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    Mass

    MS-NW-7743          
    (((3,4-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthryl)methyl)imino)diacetic acid
    C19H15NO8 (H2O)     (Mass of molecular ion:    385)
    

       Source Temperature: 200 °C
       Sample Temperature: 180 °C
       Direct, 75 eV
    

          12.0       1.0
          14.0       2.3
          15.0       7.4
          16.0       3.1
          17.0       3.2
          18.0      10.6
          27.0       2.4
          28.0      17.7
          29.0       4.3
          30.0      17.6
          31.0       6.6
          36.0       1.5
          38.0       1.3
          39.0       1.9
          40.0       3.1
          41.0       7.5
          42.0     100.0
          43.0      12.3
          44.0      71.6
          45.0       7.0
          50.0       2.3
          51.0       1.7
          55.0       1.0
          56.0       1.0
          57.0       1.8
          58.0       3.1
          59.0       1.5
          60.0      16.5
          62.0       1.1
          63.0       3.0
          69.0       1.4
          70.0       1.8
          74.0       3.5
          75.0       2.5
          76.0       3.5
          77.0       3.1
          86.0       2.1
          87.0       1.9
          88.0      50.6
          89.0       3.6
          91.0       1.0
         100.0       4.3
         101.0       2.8
         102.0       5.4
         104.0       1.2
         105.0       2.3
         113.0       1.9
         115.0       5.5
         125.0       1.1
         126.0       2.4
         127.0       2.2
         133.0       3.7
         137.0       1.0
         138.0       1.4
         139.0       5.8
         140.0       2.5
         141.0       2.4
         142.0       1.0
         150.0       1.2
         151.0       2.0
         152.0       3.2
         153.0       1.0
         155.0       1.2
         157.0       1.8
         168.0       3.9
         169.0       1.2
         180.0       1.9
         181.0       1.0
         183.0       1.2
         184.0       1.5
         186.0       2.5
         196.0       8.8
         197.0       4.3
         198.0       1.4
         212.0       1.4
         224.0       4.0
         225.0       2.7
         226.0       3.2
         239.0       1.3
         240.0       6.2
         241.0       1.5
         252.0       6.5
         253.0       3.5
         254.0      30.3
         255.0       5.4
         256.0       1.0
         270.0       3.4
         274.0       5.2
         275.0       1.1
         276.0       1.8
    

400 MHz in DMSO-d6

90 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C19 H15 N O8 0.031 g : 0.5 ml DMSO-d6
    (((3,4-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthryl)methyl)imino)diacetic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.5 B *1 8.15 C *1 8.10 D 7.88 E 7.577 F 4.002 G 3.520

         Hz     ppm     Int.
    

       3260.91   8.160    111
       3260.00   8.158    107
       3258.72   8.154    105
       3254.32   8.143    116
       3252.85   8.140    127
       3242.23   8.113    123
       3240.76   8.109    114
       3234.72   8.094    120
       3234.35   8.093    121
       3233.99   8.093    125
       3153.03   7.890    162
       3151.93   7.887    157
       3148.45   7.879    208
       3145.88   7.872    143
       3145.52   7.871    144
       3145.15   7.870    143
       3144.79   7.869    140
       3144.42   7.868    140
       3137.09   7.850     66
       3028.47   7.578    416
       1599.96   4.004    427
       1407.08   3.521   1000
    

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    1H NMR 89.56 MHz
    C19 H15 N O8 0.038 g : 0.5 ml DMSO-d6
    (((3,4-dihydroxy-9,10-dioxo-9,10-dihydro-2-anthryl)methyl)imino)diacetic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 8.12 B 7.87 C 7.576 D 5.6 E 4.009 F 3.522

         Hz     ppm     Int.
    

        734.67   8.204    117
        734.08   8.197    115
        729.39   8.145    240
        726.17   8.109    285
        724.90   8.095    253
        724.41   8.089    248
        722.07   8.063    215
        718.26   8.020     85
        716.80   8.004     77
        716.31   7.999     76
        715.23   7.987     75
        712.79   7.959    112
        709.18   7.919    329
        706.74   7.892    247
        705.27   7.875    255
        704.88   7.871    259
        704.39   7.866    264
        701.17   7.830    288
        695.90   7.771     64
        695.31   7.764     55
        678.52   7.577    629
        675.20   7.540     60
        674.61   7.533     60
        496.78   5.547     95
        364.94   4.075     57
        363.87   4.063     78
        359.08   4.010    441
        323.54   3.613     59
        323.05   3.608     61
        322.46   3.601     65
        315.43   3.522   1000
        306.84   3.427     60
    

in DMSO-d6

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KBr disc

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nujol mull

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