3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
2.6426 -0.1559 -2.6541 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8149 -3.7797 0.6805 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2144 -2.3560 0.4727 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2235 0.4157 0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5577 3.2036 0.5094 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1627 5.1123 -0.3307 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1005 0.8583 -0.1856 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4187 2.0481 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0438 -0.3085 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 -0.6331 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7697 -0.8175 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1567 -0.8502 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0011 -1.0607 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6214 3.4465 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8009 4.2185 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6301 -1.8951 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0170 -1.9276 1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7536 -2.4501 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0522 4.6373 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2243 -2.0753 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 -0.4464 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5271 -2.4759 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3838 -0.8468 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6070 -1.8616 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1061 1.2500 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2969 1.7893 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4530 2.3854 0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5537 -0.2864 -1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0357 -1.5151 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5820 -0.4688 2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0450 2.7854 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6816 4.2616 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2055 -2.3039 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1008 -2.3522 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 5.1760 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3916 -2.5599 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9199 0.3471 -1.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 -3.2676 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2154 -0.3588 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 18 1 0 0 0 0
3 24 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 15 2 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
12 17 2 0 0 0 0
12 30 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 19 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
4.2 InChl
InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
4.3 InChlKey
LEZWWPYKPKIXLL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)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
