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
-0.4834 -1.9615 0.3253 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1827 1.7665 -0.1982 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7070 0.3056 -0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3522 -0.2908 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0852 0.4324 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0639 -0.7915 0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7373 0.4269 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8979 -0.2781 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4733 -0.2650 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0785 -0.3343 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 -0.6623 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3706 -1.4973 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7957 1.7996 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9953 -1.2725 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5184 0.9222 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2315 -1.9495 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0323 2.4171 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7920 0.3026 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3521 -0.9540 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8753 1.2407 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2426 0.6431 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0199 0.3856 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1514 -1.1301 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4106 -1.4809 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2693 0.0511 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9242 -1.3441 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8544 -1.8432 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1962 -2.3672 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0620 -0.8230 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9158 2.3893 0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6894 -2.2550 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8236 1.6686 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7844 -2.8669 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 3.4863 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0563 -1.6911 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2058 2.2234 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4824 1.0880 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8640 -0.2478 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5165 1.3523 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 5 2 0 0 0 0
2 17 1 0 0 0 0
3 9 2 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 26 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 2 0 0 0 0
13 30 1 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
15 20 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-methylphenyl)-2-(2-propylpyridin-4-yl)-1,3-thiazole
4.2 InChl
InChI=1S/C18H18N2S/c1-3-4-16-11-15(9-10-19-16)18-20-17(12-21-18)14-7-5-13(2)6-8-14/h5-12H,3-4H2,1-2H3
4.3 InChlKey
ZROSUBKIGBSZCG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NC=CC(=C1)C2=NC(=CS2)C3=CC=C(C=C3)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
