3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-4.8608 -1.5892 0.1736 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8760 0.7006 1.7098 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7961 -1.7254 0.0261 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9716 0.0143 1.6427 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3453 0.8944 -0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2914 -0.4910 -0.2881 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2453 0.4094 -0.9953 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6619 -0.2948 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9455 -1.7742 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1365 0.1505 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0417 1.8817 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4744 -2.8327 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8217 1.6333 0.0331 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0575 0.7984 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9504 2.9155 -0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2338 -0.1849 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0375 1.0012 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3899 -0.9654 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1937 0.2208 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3698 -0.7626 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6759 0.0699 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1441 -1.5969 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7800 -2.1779 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0108 2.3780 -1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5765 2.3089 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4303 2.1619 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5385 -2.5397 0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2169 -3.0146 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2922 -3.7776 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5375 0.8769 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6115 1.9359 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1275 2.6853 -1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0341 3.5130 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 3.5319 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4957 -0.3569 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9139 1.7653 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5153 -1.7260 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9490 0.3904 1.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
2 8 1 0 0 0 0
3 20 1 0 0 0 0
4 10 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-1-ethyl-3-methylcyclopropane-1-carboxamide
4.2 InChl
InChI=1S/C15H18Cl3NO/c1-4-14(10(3)15(14,17)18)13(20)19-9(2)11-5-7-12(16)8-6-11/h5-10H,4H2,1-3H3,(H,19,20)
4.3 InChlKey
RXDMAYSSBPYBFW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(C(C1(Cl)Cl)C)C(=O)NC(C)C2=CC=C(C=C2)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
