3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-4.5241 -3.1478 -1.5239 I 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 -2.1788 2.4860 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0095 2.8020 -0.1358 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4962 1.5944 1.7706 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6362 2.4618 0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9897 -0.3397 0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 -1.0479 0.8570 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9069 -1.4279 -0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7378 2.2768 -0.4333 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6611 -0.0242 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 0.5933 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 1.2731 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 1.9391 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2263 2.2665 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6691 -1.5407 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0584 -0.1037 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3288 -1.5168 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0703 1.7247 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2893 -2.0810 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5706 -1.4203 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 -2.5484 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7728 -1.8876 -1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 -2.4516 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9741 2.1147 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3509 2.6700 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2905 -1.6381 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1708 2.6902 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8982 3.2981 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 -2.4622 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9933 0.2794 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 -0.9935 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 2.4235 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 -2.9840 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 -1.8037 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7504 2.2442 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9414 1.0484 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1157 2.1679 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3846 3.7473 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5222 2.8267 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 18 2 0 0 0 0
5 25 1 0 0 0 0
5 39 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 26 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 18 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 31 1 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
24 25 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide
4.2 InChl
InChI=1S/C16H14FIN4O3/c17-13-7-10(18)1-4-14(13)20-15-12(16(24)21-25-6-5-23)3-2-11-8-19-9-22(11)15/h1-4,7-9,20,23H,5-6H2,(H,21,24)
4.3 InChlKey
RFWVETIZUQEJEF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1I)F)NC2=C(C=CC3=CN=CN32)C(=O)NOCCO
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
