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
0.7080 2.2533 -1.1996 S 0 0 0 0 0 0 0 0 0 0 0 0
1.9136 -1.7078 -1.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1475 -0.8540 0.8261 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1676 0.1880 0.0854 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6244 -1.1922 0.9163 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2704 0.3666 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9256 0.8100 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7231 -0.8749 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 0.8978 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 0.4579 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 1.1978 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0260 -1.2851 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8761 -0.4538 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4234 0.7876 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9899 2.0452 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6344 1.3911 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8776 -0.9033 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 0.9632 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1793 -1.3312 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2084 -0.3979 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9325 -1.5674 -2.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9627 0.0454 1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5417 -0.8362 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7877 2.1652 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3803 -2.2528 -0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0294 1.4810 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 2.7564 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 2.4606 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0931 -1.6499 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7272 1.7027 0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3763 -2.3957 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 -2.2702 -3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6487 -0.5541 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9247 -1.8094 -2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5572 0.2145 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1332 0.9816 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9395 -0.4329 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 22 1 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
5 23 3 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 23 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]benzonitrile
4.2 InChl
InChI=1S/C18H14N2O2S/c1-21-14-7-8-15(17(9-14)22-2)18-20-16(11-23-18)13-5-3-12(10-19)4-6-13/h3-9,11H,1-2H3
4.3 InChlKey
SCCIDJLIDOUTOW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1)C2=NC(=CS2)C3=CC=C(C=C3)C#N)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
