3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 0 0 0 0 0 0999 V2000
1.9248 1.9186 -0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2529 2.5839 -0.3457 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 0.8574 0.3997 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8879 -1.1595 -0.5061 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7291 0.0758 0.4218 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1323 0.2476 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4602 -0.4392 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 -0.0789 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0368 -0.7357 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8715 0.8842 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3913 0.3460 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 -0.9125 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 -1.4388 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7852 -1.1011 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5548 1.6689 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2197 1.2366 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1795 0.2340 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3443 -1.7098 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6372 0.8449 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8165 -2.1715 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5629 -1.1509 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7420 -1.7769 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8866 1.7631 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1302 -2.4813 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5242 2.2751 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2323 0.5035 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2771 -2.6976 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 1.8194 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0179 -2.3743 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4835 -3.0985 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7539 -1.8794 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4838 -1.7069 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 23 1 0 0 0 0
4 8 2 0 0 0 0
4 12 1 0 0 0 0
5 19 2 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 19 1 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
16 17 2 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
18 21 2 0 0 0 0
18 27 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3H-imidazo[4,5-c]pyridin-2-yl)-6-methylchromen-2-one
4.2 InChl
InChI=1S/C16H11N3O2/c1-9-2-3-14-10(6-9)7-11(16(20)21-14)15-18-12-4-5-17-8-13(12)19-15/h2-8H,1H3,(H,18,19)
4.3 InChlKey
AFTXOIIKGOXDOT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)OC(=O)C(=C2)C3=NC4=C(N3)C=NC=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
