3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-1.0330 -3.7928 -0.4543 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4982 0.9911 0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6906 0.9775 -0.2354 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6935 0.8726 0.7549 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 -1.2718 -0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3495 -2.6120 -0.3931 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8733 -0.3306 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1078 -0.3680 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8283 1.6727 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9470 -1.4564 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6125 1.5731 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8657 3.0703 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8118 -1.5207 1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3818 -2.7555 -0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 2.8897 -1.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8259 3.6530 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0045 -2.4341 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 -1.6921 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6454 -1.9127 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 -0.5790 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4824 0.1098 0.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6860 -1.0090 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2384 0.3249 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1395 2.3529 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2546 3.2472 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7659 0.9664 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7332 3.6496 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6171 -1.1790 1.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2708 -2.1367 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 -2.1391 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3815 -3.1609 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8450 3.3998 -1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8362 4.7146 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6791 -3.5254 -0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8155 -2.7803 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2614 -0.3948 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6529 -1.1815 -1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0495 1.1637 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2271 2.6316 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9904 2.5095 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0173 4.3011 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1949 3.0107 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4250 3.0918 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 17 2 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 16 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-ethoxyphenyl)-4-(2-methylimidazo[1,2-a]pyridin-3-yl)-1,3-thiazol-2-amine
4.2 InChl
InChI=1S/C19H18N4OS/c1-3-24-15-9-7-14(8-10-15)21-19-22-16(12-25-19)18-13(2)20-17-6-4-5-11-23(17)18/h4-12H,3H2,1-2H3,(H,21,22)
4.3 InChlKey
ROYXIPOUVGDTAO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)NC2=NC(=CS2)C3=C(N=C4N3C=CC=C4)C
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
