3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-1.6408 2.9744 -0.2838 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.7199 3.7683 0.2919 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1945 3.2740 -1.6389 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2972 3.0379 0.7928 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8522 -0.6490 0.0487 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5181 -1.7482 -0.9436 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2816 -2.8193 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8629 -1.3412 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0447 -3.6971 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9024 -3.2444 -1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3246 -3.1250 1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9406 -0.9669 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4312 -0.4632 0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1170 1.2964 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5613 0.3741 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 0.8778 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7686 2.0914 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 0.2614 0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0910 1.2045 1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 2.0736 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 0.2861 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 1.1552 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2884 -1.5833 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6263 -0.7915 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3127 -2.2460 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3238 -4.7531 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2945 -3.6372 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 -3.3965 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1893 -3.1761 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2492 -4.2839 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7637 -2.6150 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5864 -4.1906 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9442 -2.8959 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2597 -2.5743 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4966 -1.6659 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1586 -0.7329 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8388 0.6759 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4915 1.5774 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 3.2453 1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5468 1.2151 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2474 2.7778 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3340 -0.3836 2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 1.1884 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8773 -1.7251 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5257 -0.1955 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9128 -3.0560 0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 4 1 0 0 0 0
1 14 1 0 0 0 0
4 17 1 0 0 0 0
4 39 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 24 2 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-tert-butyl-N-(4-imidazol-1-ylphenyl)benzenesulfonamide
4.2 InChl
InChI=1S/C19H21N3O2S/c1-19(2,3)15-4-10-18(11-5-15)25(23,24)21-16-6-8-17(9-7-16)22-13-12-20-14-22/h4-14,21H,1-3H3
4.3 InChlKey
XQABBHBFHWHMKF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)N3C=CN=C3
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
