3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
5.2799 1.8788 -0.1234 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7927 1.9889 0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6199 0.0203 -0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5776 -1.9023 0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1389 0.3690 -0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2955 -0.6951 0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5697 -0.8686 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3723 0.7247 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 0.4221 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2894 -0.2634 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4869 -1.8565 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8468 -1.5540 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1519 -1.1848 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8524 -0.2806 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2799 -0.7193 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5549 0.3504 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8592 2.9098 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3870 -0.1638 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8000 1.0923 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6091 -0.2682 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3321 1.2132 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1606 -2.8678 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5556 -2.3281 -0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0854 -2.2427 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 0.7819 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7497 1.3040 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5598 2.5559 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8674 3.0565 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2166 3.8689 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3599 -1.2117 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4235 0.1099 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0146 0.4802 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7292 1.6432 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4017 -0.9992 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 10 1 0 0 0 0
3 18 1 0 0 0 0
4 15 2 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 26 1 0 0 0 0
6 16 2 0 0 0 0
6 20 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 25 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3,4-dimethoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
4.2 InChl
InChI=1S/C14H14N2O3S/c1-18-11-5-3-10(9-12(11)19-2)4-6-13(17)16-14-15-7-8-20-14/h3-9H,1-2H3,(H,15,16,17)/b6-4+
4.3 InChlKey
SMRXKMFZQYOXSX-GQCTYLIASA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)NC2=NC=CS2)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)NC2=NC=CS2)OC
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
