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14936-97-1

二甲苯胺蓝 I(14936-97-1)核磁图(1HNMR)

产品名称:二甲苯胺蓝 I

CAS:14936-97-1

分子式:C25H22N3NaO6S

分子量: 515.52

InChI:InChI=1S/C25H21N3O6S.Na/c1-14-7-9-20(15(2)11-14)26-25(31)19-12-16-5-3-4-6-18(16)23(24(19)30)28-27-21-13-17(35(32,33)34)8-10-22(21)29;/h3-13,29-30H,1-2H3,(H,26,31)(H,32,33,34);/q;+1/p-1/b28-27+;

InChIKey: LKSHJHJGLORTGD-RXQWRGDBSA-M

Smiles:C12C=CC=CC1=CC(C(=O)NC1C=CC(C)=CC=1C)=C(O)C=2/N=N/C1=C(O)C=CC(S([O-])(=O)=O)=C1.[Na+]

400 MHz in DMSO-d6

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    1H NMR 399.65 MHz
    C25 H20 N3 Na O6 S 0.033 g : 0.5 ml DMSO-d6
    sodium 4-hydroxy-3-(2-hydroxy-3-(2,4-xylylcarbamoyl)-1-naphthylazo)benzenesulfonate
    ChemicalStructure
        Assign.     Shift(ppm)
    A 11.5 B 8.815 C 8.411 D 8.249 E 8.115 F 7.941 G *1 7.745 J 7.52 K *1 7.498 L 7.074 M 7.021 N 6.971 P *2 2.354 Q *2 2.238

         Hz     ppm     Int.
    

       4592.53  11.492     83
       3523.57   8.817    419
       3364.95   8.420    122
       3356.71   8.400    123
       3298.10   8.253    289
       3296.08   8.248    318
       3247.54   8.126    205
       3239.30   8.106    211
       3177.21   7.950    165
       3169.33   7.931    170
       3103.02   7.765     97
       3095.88   7.747    162
       3087.64   7.726     97
       3011.81   7.537    160
       3009.79   7.532    172
       3003.20   7.515    238
       3002.83   7.514    235
       3001.37   7.510    262
       2994.77   7.494    170
       2987.26   7.475     95
       2831.57   7.086    241
       2823.15   7.065    230
       2806.11   7.022    253
       2790.18   6.982    139
       2789.81   6.981    138
       2782.12   6.962    125
       2781.57   6.961    126
        941.11   2.355   1000
        894.40   2.238    915
    

KBr disc

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nujol mull

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