3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
6.8072 1.5821 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.8027 1.5833 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4024 -2.6345 -0.0013 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7297 -1.3041 -1.0840 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7155 -1.2881 1.0905 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4022 -2.6347 0.0012 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7279 -1.3030 1.0844 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7141 -1.2869 -1.0901 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0070 1.8828 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1563 -0.1510 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -0.1555 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4930 0.2488 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5087 0.2513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8440 -0.3082 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8414 -0.3090 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5078 -0.7083 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5055 -0.7105 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8145 1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8099 1.6031 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1655 1.0492 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 1.0487 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0076 0.6559 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1506 2.0062 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1458 2.0048 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9017 -1.3644 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9001 -1.3641 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2468 -1.7640 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2423 -1.7649 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0007 -1.1560 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9994 -1.1606 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0891 2.4069 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0857 2.4037 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 3.0677 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3800 3.0665 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 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
6 26 1 0 0 0 0
7 26 1 0 0 0 0
8 26 1 0 0 0 0
9 22 2 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
11 30 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 21 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 23 2 0 0 0 0
18 31 1 0 0 0 0
19 24 2 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]urea
4.2 InChl
InChI=1S/C15H8Cl2F6N2O/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26)
4.3 InChlKey
ABOVRDBEJDIBMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)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
