C.I.直接紅81(2610-11-9)紅外圖譜(IR2)
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