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
-2.6934 0.0757 -2.6928 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.7330 3.8524 0.5550 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 2.7721 1.1594 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.2875 1.9490 0.2919 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.1607 -0.5234 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7125 -3.2719 0.5493 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0591 -5.2241 -0.2443 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1786 -0.9279 -0.2031 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5337 -2.0832 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0817 0.2743 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5777 0.4890 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 0.7806 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1726 0.8509 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9885 0.8755 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4597 -3.5386 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9922 -4.2995 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6166 1.8914 -0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9957 1.9616 1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7177 2.4818 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8487 -4.7561 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2878 1.8976 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0183 0.1856 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6172 2.2297 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 0.5178 -0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6470 1.5398 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2004 -1.3444 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4001 -1.8021 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5793 -2.3889 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0547 1.3805 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5261 0.0965 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6088 0.4712 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9074 -2.8736 1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8757 -4.3286 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1804 2.2986 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0619 2.4136 2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7369 -5.3188 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 -0.6155 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8527 3.0265 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1397 -0.0289 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 19 1 0 0 0 0
3 21 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 16 2 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 31 1 0 0 0 0
14 21 2 0 0 0 0
14 22 1 0 0 0 0
15 20 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole
4.2 InChl
InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2
4.3 InChlKey
BYBLEWFAAKGYCD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)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
