2610-11-9

C.I.直接红81(2610-11-9)核磁图(¹³CNMR)

产品名称:C.I.直接红81

分子式:C29H19N5Na2O8S2

分子量: 675.6

InChI:InChI=1S/C29H21N5O8S2.2Na/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39;;/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b32-31+,34-33+;;

InChIKey: UFUQRRYHIHJMPB-DUCFOALUSA-L

Smiles:C12C=C(C=CC1=C(O)C(/N=N/C1=CC=C(/N=N/C3=CC=C(S([O-])(=O)=O)C=C3)C=C1)=C(S([O-])(=O)=O)C=2)NC(=O)C1=CC=CC=C1.[Na+].[Na+]

400 MHz in DMSO-d6

400 MHz in DMSO-d6 at 50.C

¹H NMR	399.65 MHz
C₂₉ H₁₉ N₅ Na₂ O₈ S₂	saturated in DMSO-d₆
C.I. Direct Red 81

    Assign.     Shift(ppm)

      A            10.8
      B             8.263
      C             8.218
      D             8.06
      E          8.07 to 8.01
      F     *1      8.01
      G     *1      7.98
      J     *2      7.90
      K     *2      7.86
      L             7.638
      M             7.569
      N             7.536

     Hz     ppm     Int.

   4344.33  10.871     36
   4335.78  10.849    240
   4325.56  10.824     30
   3307.34   8.276    286
   3298.65   8.254    360
   3284.91   8.220    419
   3283.84   8.217    428
   3223.88   8.067    504
   3216.71   8.049    563
   3208.16   8.028    470
   3200.38   8.008   1000
   3192.60   7.989    792
   3183.59   7.966    311
   3161.62   7.911    381
   3153.08   7.890    862
   3141.94   7.862    820
   3133.54   7.841    407
   3061.22   7.660     96
   3054.20   7.643    276
   3046.88   7.624    239
   3031.92   7.587    393
   3024.29   7.568    533
   3016.97   7.550    268
   3011.93   7.537    690

¹H NMR	399.65 MHz
C₂₉ H₁₉ N₅ Na₂ O₈ S₂	0.038 g : 0.5 ml DMSO-d₆ at 50 C
C.I. Direct Red 81

    Assign.     Shift(ppm)

      A            10.7
      B             8.261
      C             8.180
      D             8.05
      E             8.01
      F     *1      8.00
      G     *1      7.97
      J     *2      7.86
      K     *2      7.84
      L             7.623
      M             7.560
      N             7.523

     Hz     ppm     Int.

   4281.31  10.713     98
   3306.12   8.273    270
   3302.92   8.265     38
   3301.85   8.262     36
   3297.42   8.251    325
   3269.96   8.183    357
   3268.59   8.179    360
   3221.74   8.062    431
   3214.26   8.043    474
   3208.01   8.028     58
   3207.55   8.026     58
   3201.14   8.010    345
   3193.36   7.991   1000
   3188.63   7.979    851
   3179.63   7.957    210
   3174.29   7.943     31
   3152.62   7.889     31
   3151.25   7.886     37
   3150.79   7.884     41
   3147.13   7.875    227
   3138.43   7.853    948
   3133.85   7.842    913
   3125.46   7.821    241
   3055.73   7.647     80
   3052.83   7.639     41
   3048.55   7.629    243
   3044.74   7.619     62
   3041.23   7.610    208
   3037.11   7.600     31
   3034.67   7.594     30
   3028.11   7.577    352
   3020.32   7.558    469
   3013.00   7.540    207
   3006.74   7.524    593

in DMSO-d6