3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
0.2665 1.0529 2.2206 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7817 0.7407 -1.3244 S 0 0 0 0 0 0 0 0 0 0 0 0
5.4514 -0.1276 1.0602 S 0 0 0 0 0 0 0 0 0 0 0 0
0.7792 2.1755 -1.6068 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 -0.2348 -2.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7684 0.3025 -0.8977 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 0.2878 -0.1121 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 0.4782 2.0929 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0177 2.1073 0.9726 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 -0.9341 -0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9546 0.4451 -0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5337 -0.8713 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8471 1.1427 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 0.5767 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 0.9771 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4057 -2.0918 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1930 -2.0188 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6457 1.6157 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7223 0.6934 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7556 0.2407 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0812 -3.2176 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4533 -3.1839 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0745 0.0430 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3192 -0.1992 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7546 2.1649 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4819 1.7237 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 0.1737 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6621 -2.1349 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2616 -2.0096 0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9603 2.4501 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4892 0.8836 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5261 -4.1331 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9564 -4.0719 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7595 0.0622 -2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1745 -0.4137 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2032 2.4659 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6654 1.3337 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
2 14 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
8 19 1 0 0 0 0
8 20 2 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 17 2 0 0 0 0
13 25 1 0 0 0 0
14 19 2 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
17 22 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
21 22 2 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
23 24 2 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonylindol-3-yl]ethanamine
4.2 InChl
InChI=1S/C15H13ClN4O2S2/c16-13-14(19-7-8-23-15(19)18-13)24(21,22)20-9-10(5-6-17)11-3-1-2-4-12(11)20/h1-4,7-9H,5-6,17H2
4.3 InChlKey
RYBOXBBYCVOYNO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2S(=O)(=O)C3=C(N=C4N3C=CS4)Cl)CCN
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
