3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-4.2192 -3.0690 0.4704 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.6304 -0.6829 -1.4486 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9250 1.5594 -1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 0.7737 1.7978 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 0.6467 -0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9042 -0.9398 1.0189 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1862 2.1806 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1814 2.6868 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5933 3.3332 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7636 1.1179 0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6927 0.4813 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0130 0.6718 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 -0.7979 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6638 -0.3169 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7954 -0.4276 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9296 -1.8973 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2536 -1.7122 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4856 -1.8044 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9602 -1.8032 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6679 3.3190 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9722 3.2913 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 1.8858 1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2954 3.7766 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0913 4.1188 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1554 3.0245 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 0.9933 -1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4559 1.6632 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 -0.9758 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8273 -0.2689 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4977 -2.8936 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3039 -2.3914 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3140 -2.4187 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 10 2 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 14 2 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
18 19 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-chlorophenoxy)-2-methyl-N-(1,3-thiazol-2-yl)propanamide
4.2 InChl
InChI=1S/C13H13ClN2O2S/c1-13(2,11(17)16-12-15-7-8-19-12)18-10-5-3-9(14)4-6-10/h3-8H,1-2H3,(H,15,16,17)
4.3 InChlKey
LIYKMEVZIOOVLZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(=O)NC1=NC=CS1)OC2=CC=C(C=C2)Cl
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
