3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
0.8965 -2.3862 -1.5333 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2828 -2.0126 0.2265 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7674 -3.1127 -0.8677 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6839 -3.0191 1.3032 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9244 2.6654 0.0487 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 3.5134 1.0485 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2543 3.4177 -1.1232 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4683 -0.1068 -0.0237 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6693 -0.7970 -0.4187 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9456 0.0032 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0996 -1.0401 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 1.3670 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5250 1.2590 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7094 -1.1482 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7024 0.2175 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2659 0.3012 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7562 0.2733 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9416 -2.2693 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5600 2.7117 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3098 -1.0464 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4795 -0.4099 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4265 0.9303 -0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8730 -0.4361 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8201 0.9040 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5433 0.2208 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9119 2.1550 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 -2.1361 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7854 0.3016 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9155 0.2682 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8962 1.2414 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9239 0.7612 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 -1.4705 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9689 -0.9271 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8747 1.4645 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4362 -0.9685 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3421 1.4151 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6284 0.2001 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
6 19 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 31 1 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
9 32 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
21 23 1 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 25 2 0 0 0 0
23 35 1 0 0 0 0
24 25 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
4.2 InChl
InChI=1S/C16H12F6N2S/c17-15(18,19)11-6-12(16(20,21)22)8-13(7-11)24-14(25)23-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,23,24,25)
4.3 InChlKey
PIQMVCPITQIXGJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CNC(=S)NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)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
