3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 19 0 0 0 0 0 0 0999 V2000
-0.4830 -2.7229 -0.2581 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4543 2.7157 -0.2741 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.0107 -0.5238 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9120 0.0248 1.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3996 -0.0212 -1.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6012 -0.0028 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2895 -1.2068 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2766 1.2092 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6309 -0.0124 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6533 -1.1986 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6404 1.2172 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3288 0.0133 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0506 -0.0048 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 0.8825 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 -0.9137 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2040 -2.1282 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1812 2.1532 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3906 0.0196 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8475 0.0310 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 13 2 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,6-dichlorophenoxy)acetic acid
4.2 InChl
InChI=1S/C8H6Cl2O3/c9-5-2-1-3-6(10)8(5)13-4-7(11)12/h1-3H,4H2,(H,11,12)
4.3 InChlKey
KHZWIIFEFQBNKL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)Cl)OCC(=O)O)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