3952-78-1

茜素络合指示剂(3952-78-1)Raman光谱

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

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

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

    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

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

    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