3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-2.6109 4.9910 0.0835 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5338 -2.2588 2.2326 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3330 1.3529 -0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1143 1.4286 -0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0759 0.4935 -0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4088 -0.3963 -0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 0.3522 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 -0.7532 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4117 0.9207 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 -0.6128 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 -2.1126 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 2.7889 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4419 -0.0922 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4790 1.8659 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8342 3.6629 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3760 -2.8279 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2029 3.1842 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4689 -2.7208 -1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 0.4726 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 -0.1717 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9423 -4.1515 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0352 -4.0444 -1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 0.9577 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5186 0.3134 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0574 0.8780 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7720 -4.7598 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0627 1.2397 1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4885 1.4226 -0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8853 -1.1955 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8998 -1.2809 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7856 3.1087 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5032 1.5108 0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9982 3.9194 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6693 -2.1781 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 0.5405 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8025 -0.6068 1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7330 -4.7214 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 -4.5179 -2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7025 1.3969 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0594 0.2208 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4341 -5.7903 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3003 -2.9088 2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0559 1.6655 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2100 0.1925 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6008 1.8272 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
2 42 1 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 8 2 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 18 2 0 0 0 0
12 15 2 0 0 0 0
12 31 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 17 2 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 21 2 0 0 0 0
17 33 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
19 35 1 0 0 0 0
20 24 2 0 0 0 0
20 36 1 0 0 0 0
21 26 1 0 0 0 0
21 37 1 0 0 0 0
22 26 2 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
26 41 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[6-fluoro-3-[(4-methoxyphenyl)methylamino]imidazo[1,2-a]pyridin-2-yl]phenol
4.2 InChl
InChI=1S/C21H18FN3O2/c1-27-16-9-6-14(7-10-16)12-23-21-20(17-4-2-3-5-18(17)26)24-19-11-8-15(22)13-25(19)21/h2-11,13,23,26H,12H2,1H3
4.3 InChlKey
QBNMSKFVSPKNSV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNC2=C(N=C3N2C=C(C=C3)F)C4=CC=CC=C4O
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
