3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
4.5191 -0.8203 1.0529 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5630 -2.1919 0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -1.8882 1.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5888 -0.0658 0.4284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2911 -1.8426 0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 1.0243 -0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 0.2551 1.7948 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9095 1.9066 -0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8115 3.0765 -0.5419 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7945 2.1609 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6210 2.1739 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 1.0089 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 2.1354 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7682 -0.0143 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5565 3.3891 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8988 3.3927 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3190 1.1997 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7068 1.2012 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0066 0.5535 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4613 3.0441 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 -1.5366 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4008 2.1518 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4464 -1.3857 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5000 -0.9385 -1.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8055 -2.6968 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 -1.5006 -2.5104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 -3.2589 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9909 -2.6608 -2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3700 -3.5912 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7173 -4.2813 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0125 0.0529 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0225 4.3300 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4400 4.3150 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7655 0.4735 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9706 0.0645 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 -0.1412 2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0383 3.7941 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4819 2.2300 0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0673 -0.0383 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8152 -3.1744 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6947 -1.0352 -3.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 -4.1609 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3872 -3.0980 -3.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8774 -3.7328 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7390 -4.0069 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6066 -5.3549 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2286 -4.1303 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3648 -3.8605 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
2 29 1 0 0 0 0
5 23 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 18 1 0 0 0 0
7 36 1 0 0 0 0
8 11 2 0 0 0 0
8 19 1 0 0 0 0
9 20 2 0 0 0 0
9 22 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
14 19 2 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
19 35 1 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 38 1 0 0 0 0
24 26 1 0 0 0 0
24 39 1 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 28 2 0 0 0 0
26 41 1 0 0 0 0
27 28 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
29 30 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-[5-(benzenesulfonamido)pyridin-3-yl]imidazo[1,2-a]pyridine-3-carboxylate
4.2 InChl
InChI=1S/C21H18N4O4S/c1-2-29-21(26)19-13-23-20-9-8-15(14-25(19)20)16-10-17(12-22-11-16)24-30(27,28)18-6-4-3-5-7-18/h3-14,24H,2H2,1H3
4.3 InChlKey
SEKOTFCHZNXZMM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CN=C2N1C=C(C=C2)C3=CC(=CN=C3)NS(=O)(=O)C4=CC=CC=C4
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
