2-(2-BENZOTHIAZOLYL)-3,5-DIPHENYLTETRAZOLIUM BROMIDE(55699-64-4) 1H NMR
Product Name2-(2-BENZOTHIAZOLYL)-3,5-DIPHENYLTETRAZOLIUM BROMIDE
CAS55699-64-4
Molecular FormulaC20H14BrN5S
Molecular Weight436.33
InChIInChI=1S/C20H14N5S.BrH/c1-3-9-15(10-4-1)19-22-24(16-11-5-2-6-12-16)25(23-19)20-21-17-13-7-8-14-18(17)26-20;/h1-14H;1H/q+1;/p-1
InChIKey BSDDIVAXZYQIKN-UHFFFAOYSA-M
SmilesN1(N=C(C2C=CC=CC=2)N=[N+]1C1C=CC=CC=1)C1SC2C=CC=CC=2N=1.[Br-]
400 MHz in CDCl3
90 MHz in CDCl3
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1H NMR 399.65 MHz C20 H14 Br N5 S ca 1 mg : 0.5 ml CDCl3 2-(2-benzothiazolyl)-3,5-diphenyl-2H-tetrazolium bromide 
Assign. Shift(ppm)
A 8.355 B 8.324 C *1 8.005 D *1 7.945 E *2 7.72 F *2 7.67 G 7.65 to 7.57
Hz ppm Int.3350.71 8.385 30 3350.34 8.384 30 3348.27 8.379 45 3346.31 8.374 99 3343.99 8.368 468 3343.02 8.365 512 3335.57 8.347 597 3334.23 8.343 485 3331.42 8.336 480 3330.20 8.333 610 3328.74 8.330 307 3325.20 8.321 190 3323.24 8.316 682 3321.78 8.312 498 3318.60 8.304 39 3317.99 8.303 34 3208.37 8.028 51 3206.91 8.025 30 3204.83 8.020 217 3204.35 8.018 237 3201.78 8.012 185 3200.44 8.009 243 3197.27 8.001 230 3195.43 7.996 257 3194.82 7.995 257 3192.02 7.988 58 3191.16 7.985 30 3189.33 7.981 35 3185.55 7.971 33 3182.74 7.964 55 3182.01 7.962 34 3179.93 7.957 230 3179.44 7.956 236 3177.61 7.951 217 3174.93 7.945 190 3174.32 7.943 237 3173.10 7.940 200 3171.75 7.937 62 3170.53 7.934 268 3169.92 7.932 258 3166.38 7.923 55 3165.16 7.920 30 3093.99 7.742 83 3092.90 7.740 139 3091.92 7.737 95 3089.23 7.730 43 3087.04 7.725 111 3085.33 7.721 342 3083.62 7.716 128 3081.67 7.711 50 3081.30 7.710 51 3078.86 7.704 167 3077.76 7.702 254 3076.78 7.699 200 3075.56 7.696 150 3074.22 7.693 100 3073.00 7.690 51 3072.63 7.689 50 3070.56 7.684 103 3068.12 7.678 374 3065.80 7.672 140 3064.09 7.667 66 3062.01 7.662 211 3060.67 7.659 337 3059.33 7.656 207 3057.37 7.651 75 3056.76 7.649 72 3055.66 7.646 82 3054.93 7.645 80 3053.22 7.640 170 3051.15 7.635 153 3047.85 7.627 1000 3046.02 7.622 618 3044.07 7.617 808 3042.85 7.614 667 3041.50 7.611 571 3040.04 7.607 860 3038.82 7.604 816 3036.13 7.597 656 3032.96 7.590 380 3031.62 7.586 245 3028.56 7.579 301 3024.17 7.568 30
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1H NMR 89.56 MHz C20 H14 Br N5 S 0.039 g : 0.5 ml CDCl3 2-(2-benzothiazolyl)-3,5-diphenyl-2H-tetrazolium bromide Assign. Shift(ppm)
A 8.25 B 8.20 C *1 8.00 D *1 7.81 E 7.73 to 7.21
Hz ppm Int.752.81 8.406 61 751.81 8.395 64 751.38 8.390 68 750.94 8.385 72 750.13 8.376 80 749.38 8.368 85 749.06 8.364 91 748.69 8.360 89 747.88 8.351 99 744.75 8.316 260 743.63 8.304 222 740.81 8.272 387 739.69 8.260 439 737.25 8.232 480 734.94 8.207 419 731.50 8.168 357 729.75 8.149 306 726.44 8.112 91 724.81 8.094 75 724.19 8.087 81 723.44 8.078 76 722.94 8.073 74 722.81 8.071 74 722.25 8.065 77 720.25 8.043 154 717.94 8.017 144 717.06 8.007 136 716.50 8.001 127 716.06 7.996 109 714.94 7.983 141 712.31 7.954 168 711.00 7.939 198 710.56 7.934 199 708.69 7.914 84 707.88 7.904 90 707.56 7.901 89 707.25 7.897 89 706.81 7.893 76 706.13 7.885 77 705.81 7.881 69 705.38 7.877 79 704.88 7.871 86 703.50 7.856 146 702.25 7.842 109 701.56 7.834 132 700.44 7.821 90 698.94 7.805 133 698.56 7.800 125 697.75 7.791 149 696.75 7.780 158 694.13 7.751 216 692.50 7.733 102 692.06 7.728 106 691.75 7.724 97 690.50 7.710 123 689.25 7.696 144 688.75 7.691 145 688.31 7.686 148 687.63 7.678 172 687.31 7.675 176 687.00 7.671 180 685.81 7.658 211 685.06 7.650 227 683.56 7.633 204 682.94 7.626 221 682.44 7.620 235 680.13 7.595 508 676.50 7.554 696 674.38 7.530 808 672.69 7.512 1000 669.63 7.477 731 669.25 7.473 722 665.44 7.431 427 661.75 7.389 284 660.06 7.371 188 658.69 7.355 99 657.31 7.340 78 656.88 7.335 80 656.44 7.330 68 655.81 7.323 68 655.00 7.314 62 654.63 7.310 63 654.13 7.304 60
KBr disc
