3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-2.0453 -2.8982 -1.0281 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8675 3.2294 -0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 0.0185 1.2464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3101 -1.7124 0.8626 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1496 -1.9198 0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 -0.5890 0.1256 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1311 2.2501 0.2114 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4491 -1.1031 1.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 -0.2860 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1844 1.1063 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0955 -0.9138 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1976 -0.7465 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1924 0.2697 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9431 1.8709 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2109 -1.6615 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0557 -1.0947 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8539 -0.1492 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7779 1.2432 -1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4624 -1.9329 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5333 -0.0792 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8197 1.6078 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4552 0.9394 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8183 2.5510 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0617 -1.9095 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1044 -0.4977 2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4309 -2.6251 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5349 1.6036 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1633 -1.9978 -0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5037 -0.6380 -1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4841 -2.8201 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3739 1.8273 -1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3748 -2.2863 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8830 -1.1058 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7865 1.9274 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5131 0.7200 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 3.6081 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4570 3.5962 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 37 1 0 0 0 0
3 16 2 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
4 26 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 30 1 0 0 0 0
6 12 1 0 0 0 0
6 15 2 0 0 0 0
7 22 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
11 17 2 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 18 2 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3-hydroxyphenyl)methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
4.2 InChl
InChI=1S/C16H14N4O2S/c21-13-3-1-2-11(8-13)9-18-15(22)20-16-19-14(10-23-16)12-4-6-17-7-5-12/h1-8,10,21H,9H2,(H2,18,19,20,22)
4.3 InChlKey
GDVRVPIXWXOKQO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)O)CNC(=O)NC2=NC(=CS2)C3=CC=NC=C3
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
