3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
0.8975 3.7979 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0623 -2.1527 0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0
5.0804 -1.4085 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3626 -0.6847 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1177 0.2070 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5368 -0.2087 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1488 -0.7120 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6118 -0.1827 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8559 1.2066 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7087 -1.0403 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 0.1830 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9729 -0.4390 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8788 0.6194 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8795 0.6182 -1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0184 -0.5542 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7522 2.0703 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5364 1.5560 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1732 1.6957 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7735 -2.0390 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 0.8154 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 -2.5236 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3812 -0.8240 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2176 -1.0714 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 1.5292 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6901 0.0363 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9338 0.9128 1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6914 0.0341 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9345 0.9116 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2713 1.5278 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4002 2.2142 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3951 2.7594 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3979 -2.9213 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2360 1.2691 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 -2.8488 -0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 -3.0927 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7515 -2.8038 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5635 -0.2434 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5634 -0.2424 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1035 -1.6471 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 15 1 0 0 0 0
3 22 1 0 0 0 0
4 8 1 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 12 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 19 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
10 15 2 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
17 30 1 0 0 0 0
18 20 2 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
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-chloro-7-methoxy-8-methylquinolin-2-yl)-4-propan-2-yl-1,3-thiazole
4.2 InChl
InChI=1S/C17H17ClN2OS/c1-9(2)14-8-22-17(20-14)13-7-12(18)11-5-6-15(21-4)10(3)16(11)19-13/h5-9H,1-4H3
4.3 InChlKey
PNVZYJFBBFNRPK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC2=C1N=C(C=C2Cl)C3=NC(=CS3)C(C)C)OC
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
