3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
0.0293 -3.6829 -0.2402 Br 0 0 0 0 0 0 0 0 0 0 0 0
0.2580 -0.9281 1.6598 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7028 0.5397 0.7377 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4525 2.1309 -0.5590 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7325 2.5254 0.7301 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0420 0.3160 2.3735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1982 -2.1938 2.3655 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4829 1.1664 -1.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7251 -0.8457 0.8098 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9209 -1.0138 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9731 0.2773 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4235 0.5884 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7379 0.0970 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 -2.1386 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6843 0.0831 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9964 -2.1525 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0316 1.5160 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1721 -0.0482 -1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8135 -1.0417 -1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3882 1.8068 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5287 0.2425 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1367 1.1701 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3329 1.5859 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4434 1.1753 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5464 0.0141 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2066 -1.7253 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6459 0.9877 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1126 -3.0192 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4597 2.0171 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7107 -0.7744 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5494 -1.0583 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8619 2.5286 1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1118 -0.2537 -2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1930 1.3964 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 6 2 0 0 0 0
2 7 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 23 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 21 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-2-bromo-5-(trifluoromethoxy)benzenesulfonamide
4.2 InChl
InChI=1S/C14H11BrF3NO3S/c15-12-7-6-11(22-14(16,17)18)8-13(12)23(20,21)19-9-10-4-2-1-3-5-10/h1-8,19H,9H2
4.3 InChlKey
VWUAOFDEHBVKLY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNS(=O)(=O)C2=C(C=CC(=C2)OC(F)(F)F)Br
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
