3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-2.9484 1.3690 -2.5739 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.4792 -1.0440 0.2440 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9851 5.6894 0.4883 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6810 -2.0745 -1.3310 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6043 -0.7213 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8115 -2.4448 0.7545 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5105 -4.4289 0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9519 -0.2796 -0.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7681 -0.9967 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9721 1.2263 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1853 -0.1528 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5833 -0.6395 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6040 0.0177 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 2.0310 -1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5408 1.7726 1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8188 -0.6701 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0333 -1.7777 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9289 -3.3296 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7426 -3.1358 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5535 1.1977 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4115 3.4166 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5449 3.1580 1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9699 -0.2133 0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9803 3.9800 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3814 -4.5566 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6933 1.6532 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8880 0.9538 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3490 -0.6253 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -0.8253 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8061 -0.6421 0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2299 -0.4499 -2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2016 0.9407 -1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1835 1.1527 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4724 -2.4533 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 -3.0338 1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5600 -2.6591 -0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6297 1.7629 0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 4.0592 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 3.5834 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6413 2.5599 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9509 -5.5252 1.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7607 1.3299 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
4 16 1 0 0 0 0
4 17 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 18 1 0 0 0 0
6 19 1 0 0 0 0
7 19 2 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 16 2 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
15 22 2 0 0 0 0
15 33 1 0 0 0 0
16 23 1 0 0 0 0
17 34 1 0 0 0 0
18 25 2 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
20 26 2 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
4.2 InChl
InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2
4.3 InChlKey
JLGKQTAYUIMGRK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)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
