3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
2.0266 1.2011 -2.5241 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4663 0.7764 2.3479 S 0 0 0 0 0 0 0 0 0 0 0 0
6.1627 -1.9709 1.8444 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4062 -2.2932 -0.2921 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3875 -0.2751 0.5021 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1219 1.5386 -3.6072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 1.5018 -2.6462 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4617 -1.9602 -0.8761 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 -0.4556 -2.1100 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6410 -0.5063 0.9709 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 -0.7459 0.3145 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 -0.9345 -0.8792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5291 -1.3519 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4233 2.0218 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7436 -0.9807 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3010 -1.4442 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0865 -1.8155 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4725 -1.8617 1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 2.3179 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0764 2.3719 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0487 -1.3145 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4738 3.3140 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 2.9640 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 3.0179 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7827 -1.4939 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0335 4.0055 2.4265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 -0.2687 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1568 -0.2549 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3940 -0.6064 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0981 0.5857 1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5721 -0.6591 0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4180 -0.8954 -1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7743 -1.0009 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6200 -1.2372 -1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7982 -1.2899 -1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9071 -0.8713 -2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3996 -0.6760 -1.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 -2.1480 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8865 -2.2267 2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3487 2.0570 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6222 2.1432 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5082 3.1897 1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4500 3.2856 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0783 -0.0198 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5449 4.9157 2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0835 4.2988 2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0462 3.3444 3.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8895 1.1022 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5911 -0.4583 1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5136 -0.8563 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6912 -1.0461 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6391 -1.4614 -2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7340 -1.5567 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 27 1 0 0 0 0
2 30 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 25 1 0 0 0 0
8 21 2 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
10 21 1 0 0 0 0
10 27 1 0 0 0 0
10 44 1 0 0 0 0
11 27 2 0 0 0 0
11 28 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 16 2 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 24 2 0 0 0 0
20 41 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 48 1 0 0 0 0
31 33 1 0 0 0 0
31 49 1 0 0 0 0
32 34 2 0 0 0 0
32 50 1 0 0 0 0
33 35 2 0 0 0 0
33 51 1 0 0 0 0
34 35 1 0 0 0 0
34 52 1 0 0 0 0
35 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-methylphenyl)sulfonylamino]-N-(4-phenyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
4.2 InChl
InChI=1S/C24H18F3N3O3S2/c1-15-7-10-18(11-8-15)35(32,33)30-20-13-17(24(25,26)27)9-12-19(20)22(31)29-23-28-21(14-34-23)16-5-3-2-4-6-16/h2-14,30H,1H3,(H,28,29,31)
4.3 InChlKey
QZUGMNXETPARLI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)C(F)(F)F)C(=O)NC3=NC(=CS3)C4=CC=CC=C4
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
