3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
5.7068 1.9301 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.6796 -2.3913 0.0016 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8977 -0.9548 -1.0851 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8982 -0.9518 1.0837 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9522 -2.5878 0.0003 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.1061 1.5914 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5115 0.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2430 -0.3241 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0562 -0.5454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5363 0.1994 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9289 -0.1353 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6361 -0.6586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 1.5809 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1221 1.2461 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4436 -0.2677 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0224 2.1042 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0807 -1.0879 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9916 0.3700 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3672 -1.3130 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8871 1.0549 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7343 -1.0357 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2539 1.3322 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1776 0.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 -1.7337 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9322 2.3103 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1822 -1.3393 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1575 3.1830 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 -1.5326 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2381 1.9186 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4433 -1.8591 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5948 2.3641 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0033 -0.2817 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
4 17 1 0 0 0 0
5 19 1 0 0 0 0
6 18 2 0 0 0 0
7 23 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 26 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 27 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 23 2 0 0 0 0
21 30 1 0 0 0 0
22 23 1 0 0 0 0
22 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-fluoro-4-hydroxyphenyl)urea
4.2 InChl
InChI=1S/C14H9ClF4N2O2/c15-10-3-1-7(5-9(10)14(17,18)19)20-13(23)21-12-4-2-8(22)6-11(12)16/h1-6,22H,(H2,20,21,23)
4.3 InChlKey
YNYHPPDKOFJEOD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1NC(=O)NC2=C(C=C(C=C2)O)F)C(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
