3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-4.0047 -1.8140 2.5742 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9650 0.0350 -2.4789 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.4815 1.1587 0.2362 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2018 2.7842 -1.1607 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6827 3.2862 0.3281 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7533 3.8982 0.6668 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8386 1.3732 1.6320 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4983 0.7244 -0.7112 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1879 1.6896 0.8470 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5268 -1.6508 -1.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 -2.2486 0.3860 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1558 0.0255 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0369 -1.7847 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7937 2.6860 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8932 -2.7627 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3053 -0.1299 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9468 -0.7242 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2459 -1.0350 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8873 -1.6292 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3826 -0.9239 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6051 -2.1511 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7454 -1.8067 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7524 -0.4650 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8222 3.7948 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9526 -1.5521 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4941 -0.7371 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 -1.9936 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1754 -1.1785 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1108 0.8230 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7178 -1.3299 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4347 1.2461 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0419 -0.9068 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4003 0.3813 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9736 2.9178 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4241 2.5094 -1.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9518 2.9487 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1525 -3.5960 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 -3.2198 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4458 0.4489 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5917 -0.6140 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5877 -1.1455 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7327 -2.2052 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3800 4.7233 -0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6753 3.5433 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2041 3.9822 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 -2.6928 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2955 -2.4840 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 -1.0061 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4567 -2.3375 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7317 2.2431 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7938 -1.5803 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4316 0.7099 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
3 7 2 0 0 0 0
3 8 2 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 34 1 0 0 0 0
5 34 1 0 0 0 0
6 34 1 0 0 0 0
9 29 1 0 0 0 0
9 34 1 0 0 0 0
10 21 2 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
11 46 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 24 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 29 1 0 0 0 0
23 30 2 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
30 32 1 0 0 0 0
30 49 1 0 0 0 0
31 33 1 0 0 0 0
31 50 1 0 0 0 0
32 33 2 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3,5-dichloro-4-[2-(trifluoromethoxy)phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
4.2 InChl
InChI=1S/C23H18Cl2F3NO4S/c1-2-34(31,32)16-9-7-14(8-10-16)11-21(30)29-15-12-18(24)22(19(25)13-15)17-5-3-4-6-20(17)33-23(26,27)28/h3-10,12-13H,2,11H2,1H3,(H,29,30)
4.3 InChlKey
CEICQMBWAQAIQX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)C1=CC=C(C=C1)CC(=O)NC2=CC(=C(C(=C2)Cl)C3=CC=CC=C3OC(F)(F)F)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
