3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 1 0 0 0 0 0999 V2000
-1.7343 -1.4552 -2.6992 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.8775 -0.3380 0.5497 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9307 3.3780 1.2951 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5762 4.7242 0.4698 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6907 0.1654 0.0616 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0651 -2.3552 0.5330 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 -3.1982 -0.2785 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0335 -1.0815 -0.2021 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6364 -2.1475 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4423 -0.9030 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2556 1.1701 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3153 -1.0532 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9408 -0.5783 1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 -1.6884 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9696 2.4517 -0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6228 -3.2493 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6869 -0.8785 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3123 -0.4037 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1854 -0.5537 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2158 -2.2275 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2039 2.8046 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5069 3.3915 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6518 4.0259 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 -1.3747 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5233 -1.8687 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1436 -3.1171 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8216 1.3553 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4910 0.8702 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2798 -0.4424 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8837 -0.9175 1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0392 -3.9068 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3694 -0.9951 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6862 -0.1473 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2340 -1.9653 0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7455 2.2058 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5594 4.5414 -0.9459 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 22 1 0 0 0 0
4 22 1 0 0 0 0
4 23 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 14 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 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
13 18 2 0 0 0 0
13 29 1 0 0 0 0
14 20 2 0 0 0 0
14 30 1 0 0 0 0
15 21 1 0 0 0 0
15 22 2 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
20 34 1 0 0 0 0
21 23 2 0 0 0 0
21 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
4.2 InChl
InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2
4.3 InChlKey
QXHHHPZILQDDPS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=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
