3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-5.3665 -1.8461 0.0428 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6522 -2.7203 -0.9692 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 -2.5642 1.1939 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6397 1.9314 -0.1639 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 3.2500 -0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 -1.2264 0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0314 0.9944 -0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2303 0.5348 -0.0811 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4227 0.8721 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 -0.5331 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9980 -0.3954 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2356 2.0023 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1989 0.5972 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 1.8648 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0024 -1.8879 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9443 -0.0279 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4756 -0.1348 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6639 0.5942 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5137 -1.5256 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8905 -0.0675 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7403 -2.1873 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9287 -1.4584 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4448 3.9338 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4347 -1.3146 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2820 0.5119 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2633 2.7408 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3223 1.9451 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2860 1.5477 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 -2.1609 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8156 0.5003 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7716 -3.2704 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8838 -1.9736 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 4.1240 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7670 3.3579 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 4.8931 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
3 15 1 0 0 0 0
4 18 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 16 2 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 27 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 22 1 0 0 0 0
20 30 1 0 0 0 0
21 22 2 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-fluorophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
4.2 InChl
InChI=1S/C15H12F4N2O2/c1-23-13-7-6-9(15(17,18)19)8-12(13)21-14(22)20-11-5-3-2-4-10(11)16/h2-8H,1H3,(H2,20,21,22)
4.3 InChlKey
ISELQDXAOGXIAD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(F)(F)F)NC(=O)NC2=CC=CC=C2F
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
