3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.6117 1.7973 -2.4142 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 2.1667 1.3899 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.1706 -0.6812 -0.0766 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 0.4845 -1.0521 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.0915 -2.2472 -0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1875 -2.8191 -0.4229 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1209 -0.6958 0.0145 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4021 -0.5822 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6530 -2.1068 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 -1.4933 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7540 -1.2882 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3495 2.0384 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7674 -1.7907 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9655 -2.8553 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4270 -2.0352 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4182 -0.3573 1.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0710 -2.1562 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7980 -1.8464 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7891 -0.1685 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2061 2.5799 -1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9479 2.7412 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4791 -0.9130 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3250 3.7932 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4167 3.9544 1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2801 4.4805 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3317 -0.4368 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6428 -0.7950 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 0.4319 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1891 -2.8532 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4444 -2.3958 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0158 -1.3321 1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0375 -2.5460 0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3048 -1.2786 1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6740 -3.3062 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 -2.7627 -1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8889 0.2288 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9307 -1.9795 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3225 -2.4334 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3065 0.5626 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2103 4.2188 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8736 4.5048 1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1336 5.4250 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
3 22 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 14 2 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 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 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 20 2 0 0 0 0
12 21 1 0 0 0 0
13 17 2 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(4-chlorophenyl)-2-(2,6-dichlorophenyl)sulfanylbutyl]imidazole
4.2 InChl
InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2
4.3 InChlKey
SWLMUYACZKCSHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)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
