3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
0.2356 -1.2814 -2.2187 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.6024 -2.2851 1.6006 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.1880 0.0165 -0.0308 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2590 -1.2138 0.0898 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4995 2.4559 1.3657 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3015 -0.0714 0.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7365 1.4875 0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0614 -0.3756 -0.7789 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3964 -2.6571 0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6013 -0.8191 -0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 0.8186 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5916 0.6120 -0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 0.9630 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 -0.1693 -1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4939 1.7032 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9297 -0.2724 -0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 1.6000 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0302 0.5017 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6721 -0.0643 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5205 -0.6771 1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3834 -1.0481 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3556 0.9278 -0.6439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7782 -1.0398 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7504 0.9362 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4617 -0.0477 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 1.9445 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8947 0.9295 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0480 2.4778 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4753 -1.0334 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9582 -1.6215 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5288 -0.9816 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7922 -1.1664 2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4419 0.4079 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 -1.8164 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8713 1.7211 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2679 1.7162 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 23 1 0 0 0 0
3 25 1 0 0 0 0
4 8 2 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
4 20 1 0 0 0 0
5 17 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 18 2 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 23 1 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-4-[(3,4-dichlorophenoxy)methyl]-2-fluoro-N-methylsulfonylbenzamide
4.2 InChl
InChI=1S/C15H11Cl3FNO4S/c1-25(22,23)20-15(21)10-6-12(17)8(4-14(10)19)7-24-9-2-3-11(16)13(18)5-9/h2-6H,7H2,1H3,(H,20,21)
4.3 InChlKey
VHPXWPAGHGHDCK-UHFFFAOYSA-N
4.4 Canonical SMILES
CS(=O)(=O)NC(=O)C1=C(C=C(C(=C1)Cl)COC2=CC(=C(C=C2)Cl)Cl)F
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
