3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
0.5758 -2.2113 -0.7144 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2748 2.7366 0.7694 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.8245 -1.2339 -0.0190 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2619 0.6587 0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9206 1.7624 -1.6938 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5714 0.3499 0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2537 -0.0088 -2.1883 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3181 -0.8274 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8563 1.0643 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7516 -0.4947 0.8554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4451 0.5337 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5327 -1.7161 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 0.7714 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 0.2172 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8373 -1.1051 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5920 1.0933 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1576 -1.5544 -0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9124 0.6440 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 -0.6799 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7973 -1.2689 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2951 -1.6043 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4209 1.0041 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8037 2.1200 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7533 0.2525 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2762 -0.0380 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 -0.5177 1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0608 1.1053 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0592 -2.1736 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5536 -1.4326 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5889 -2.4676 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 -0.7581 -1.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2516 0.2251 -3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3797 -2.5867 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7229 1.3250 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 19 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 13 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-propyl-1-[2-(2,4,6-trichlorophenoxy)ethyl]urea
4.2 InChl
InChI=1S/C12H15Cl3N2O2/c1-2-3-17(12(16)18)4-5-19-11-9(14)6-8(13)7-10(11)15/h6-7H,2-5H2,1H3,(H2,16,18)
4.3 InChlKey
MPNJTIZLDHWBFX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N
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
