3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-1.2231 5.5987 0.0509 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.3691 -0.7972 2.3560 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.7967 -1.2165 -0.5174 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.6536 -2.9223 0.0882 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2226 -0.6356 -0.1613 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 -2.1902 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 -0.3640 0.0838 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1113 -0.2095 -0.0975 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3254 -1.1452 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1423 -0.0299 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4531 -1.6675 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6777 1.3290 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1256 -3.5627 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9019 -1.2495 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3480 -4.1194 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5025 2.0099 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4034 1.9687 1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0528 3.3303 -1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9537 3.2891 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4882 0.0834 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0531 0.5156 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7783 3.9698 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1981 -0.1354 0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0950 -0.0951 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5320 -0.5380 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4290 -0.4975 -1.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1475 -0.7190 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1798 -4.0803 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4647 -2.2637 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5508 -5.1810 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7121 1.5255 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5351 1.4519 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9205 3.8483 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7436 3.7748 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8780 1.1149 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8030 1.1433 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7115 0.0054 1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5439 0.0725 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8927 -0.6344 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 25 1 0 0 0 0
3 27 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 14 2 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 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 22 2 0 0 0 0
18 33 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
24 26 2 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3,4-dichlorophenyl)methoxy]methanimine
4.2 InChl
InChI=1S/C19H12Cl3N3OS/c20-14-4-2-13(3-5-14)18-17(25-7-8-27-19(25)24-18)10-23-26-11-12-1-6-15(21)16(22)9-12/h1-10H,11H2/b23-10+
4.3 InChlKey
ZQWBOKJVVYNKTL-AUEPDCJTSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(N3C=CSC3=N2)C=NOCC4=CC(=C(C=C4)Cl)Cl)Cl
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=C(N3C=CSC3=N2)/C=N/OCC4=CC(=C(C=C4)Cl)Cl)Cl
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
