3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
-3.3921 3.0249 -0.0695 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4403 0.4182 0.0379 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1964 0.7547 -0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6777 2.3713 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6183 -4.1175 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 0.3180 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0148 0.1013 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 2.0877 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4297 1.5375 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0798 1.1233 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8776 -1.3345 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3415 0.9420 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8202 -2.0211 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 -2.0375 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 0.8433 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0247 0.8632 1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4314 0.6663 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4083 0.6864 1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6914 -3.3999 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6776 -3.4158 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1117 0.5881 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7252 -0.5080 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7681 -0.0208 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3613 1.5680 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6731 1.5301 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 -1.5073 2.1508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8477 -1.5369 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5332 0.9022 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4914 0.9378 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9794 0.5894 -2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9382 0.6252 2.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6421 -3.9821 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6174 -4.0106 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 21 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 19 2 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
14 20 2 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-fluorophenyl)-5-pyridin-4-yl-2,3-dihydroimidazo[2,1-b][1,3]thiazole
4.2 InChl
InChI=1S/C16H12FN3S/c17-13-3-1-11(2-4-13)14-15(12-5-7-18-8-6-12)20-9-10-21-16(20)19-14/h1-8H,9-10H2
4.3 InChlKey
YOELZIQOLWZLQC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CSC2=NC(=C(N21)C3=CC=NC=C3)C4=CC=C(C=C4)F
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