3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
3.5170 2.4394 -0.1625 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 -0.8035 2.4382 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9552 0.5013 -3.5310 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0754 2.1378 1.8788 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 -3.8695 -0.4806 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4224 -2.6458 -2.1931 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8178 -2.8478 -0.5376 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 0.8284 -0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1628 2.8394 2.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 1.6859 2.6554 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5391 3.0688 0.5321 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 -2.1647 1.1838 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7834 0.7233 1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7580 -1.0880 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3055 2.4507 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5455 -0.1907 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3613 1.3300 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8446 0.8895 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2728 -0.5418 1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5428 1.9315 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 -1.4985 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4031 -0.2253 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 -1.6566 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1069 2.3659 -1.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9554 1.2425 -2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7181 1.7618 -2.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9408 -3.0146 1.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5400 -2.9590 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4938 -2.6905 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7697 -1.4791 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6632 -0.4754 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2186 3.7401 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6108 -0.7506 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 0.2759 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8909 2.0264 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2338 -0.1102 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4344 -2.6482 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0647 2.7716 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3831 1.7047 -3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8595 -2.4258 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9522 -3.5087 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9795 -3.7864 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 -3.8656 1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3263 -3.2746 0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6742 -2.4290 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 19 1 0 0 0 0
3 25 1 0 0 0 0
4 9 2 0 0 0 0
4 10 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 29 1 0 0 0 0
6 29 1 0 0 0 0
7 29 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 20 2 0 0 0 0
15 24 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 25 2 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 29 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 26 2 0 0 0 0
24 38 1 0 0 0 0
25 26 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dichloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
4.2 InChl
InChI=1S/C17H16Cl3F3N2O3S/c1-25(2)5-6-28-15-9-11(3-4-12(15)18)24-29(26,27)16-13(19)7-10(8-14(16)20)17(21,22)23/h3-4,7-9,24H,5-6H2,1-2H3
4.3 InChlKey
UIZHOFJFIOCYLH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCOC1=C(C=CC(=C1)NS(=O)(=O)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)Cl
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
