3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
4.8508 -2.3694 -0.0702 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.0369 0.7730 -0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8302 1.9463 0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3928 -2.9967 -0.0431 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2946 0.1916 0.1084 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2260 -0.6546 0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0069 -0.5605 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8268 2.6453 -0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0806 -0.3206 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8521 1.3757 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5418 -0.4623 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3260 1.1441 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9114 -0.0159 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0420 1.0745 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4016 -1.3140 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6627 0.8672 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1528 -0.4308 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0222 -1.5215 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8989 -1.8810 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3825 -1.7920 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4369 2.4880 -1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3084 -0.7430 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2165 -2.8889 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2924 0.3133 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6069 0.0608 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9561 1.6110 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5318 1.0990 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0953 2.3614 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9961 0.3896 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7179 -1.2926 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3243 1.5940 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7574 2.2410 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1498 -0.7304 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6712 -1.2503 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4542 0.3657 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7742 2.0644 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4118 2.0965 0.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0640 -2.1760 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7114 -2.5560 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8029 0.1834 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2545 3.3148 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3085 2.8742 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 1.7341 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9628 -3.9391 -0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9642 -0.9149 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9493 1.8802 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5606 0.9273 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7772 3.2054 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 19 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 40 1 0 0 0 0
7 20 1 0 0 0 0
7 22 2 0 0 0 0
8 26 1 0 0 0 0
8 28 2 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
20 23 2 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-methoxy-4-morpholin-4-ylphenyl)-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
4.2 InChl
InChI=1S/C20H20N4O3S/c1-26-18-11-15(24-7-9-27-10-8-24)4-5-16(18)22-19(25)17-13-28-20(23-17)14-3-2-6-21-12-14/h2-6,11-13H,7-10H2,1H3,(H,22,25)
4.3 InChlKey
JQSRUVXPODZKAF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)N2CCOCC2)NC(=O)C3=CSC(=N3)C4=CN=CC=C4
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
