3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-2.8001 1.6484 -1.0897 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0997 -0.1867 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5453 2.0442 0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1014 -0.9971 -0.3518 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4326 -0.6751 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2553 -0.5262 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2123 -0.2366 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 0.6949 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2833 -1.3126 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2482 -2.4705 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 0.3749 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3436 0.2376 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7903 1.1508 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5951 -0.8569 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2127 0.9996 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7396 0.1353 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3028 -1.1125 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5267 1.2848 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2163 0.8506 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6531 -1.2107 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8768 1.1867 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4401 -0.0611 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4828 0.1549 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2947 -1.1168 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6819 1.3051 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1265 -2.2634 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2730 -2.7765 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3861 -2.8979 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0012 -2.9280 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9714 2.1078 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3984 -1.4747 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4033 1.5447 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7105 -2.0230 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1460 2.2872 -0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0919 -2.1821 0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4892 2.0819 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4910 -0.1373 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8094 0.7211 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6153 0.7688 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3593 -0.8922 0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9654 -1.7022 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1559 -1.7492 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 19 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 12 2 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 15 2 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
9 14 2 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[methyl-(2-phenyl-1,3-thiazol-4-yl)amino]benzoate
4.2 InChl
InChI=1S/C19H18N2O2S/c1-3-23-19(22)15-9-11-16(12-10-15)21(2)17-13-24-18(20-17)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3
4.3 InChlKey
MGKYEWWFHSESJN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)N(C)C2=CSC(=N2)C3=CC=CC=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
