3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
3.1251 2.7442 0.1765 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9642 0.6858 -1.7458 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5981 2.1607 0.4581 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3575 0.8594 0.0988 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6731 0.0954 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3845 -2.2076 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3941 -1.2361 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6489 1.1002 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9430 0.4555 -0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6544 -1.8476 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6852 2.0571 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9337 -0.5160 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8360 -0.1586 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0870 -3.6316 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4734 3.1871 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7245 2.0549 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0327 1.0813 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7678 -0.3059 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5504 0.9555 0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6499 -1.1857 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5135 -1.4803 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3954 -2.3603 1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3275 -2.5075 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4089 -1.5285 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2186 1.4669 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4351 -2.5948 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9211 -0.2376 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2518 -3.8127 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0491 -3.8827 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 -4.3137 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 4.2211 0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2006 3.0259 0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1359 -0.0387 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 -1.0848 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2411 -1.6016 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2516 -3.1595 1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9083 -3.4218 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3780 1.4373 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
2 38 1 0 0 0 0
3 17 2 0 0 0 0
4 8 2 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 2 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 20 2 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
16 19 2 3 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
18 21 2 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-hydroxyphenyl)-3-[2-(3-methylphenyl)-1,3-thiazol-4-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C19H15NO2S/c1-13-5-4-6-14(11-13)19-20-15(12-23-19)9-10-18(22)16-7-2-3-8-17(16)21/h2-12,21H,1H3
4.3 InChlKey
LRQZKSQCAUFTNH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C2=NC(=CS2)C=CC(=O)C3=CC=CC=C3O
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
