3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 0 0 0 0 0 0999 V2000
2.2337 -4.8054 -0.8352 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0016 1.0952 0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4763 3.2664 0.2876 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2437 0.1695 0.0551 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8211 3.7958 -0.7112 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7065 4.0235 -1.7486 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0468 -3.7514 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4380 -3.7444 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7364 -4.3236 1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8289 -4.8700 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2227 -2.4412 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3649 -1.4563 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3392 -2.2476 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6237 -0.2778 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 -1.0691 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7402 -0.0841 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3650 1.1828 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4864 2.3709 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6406 2.5395 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8996 2.6842 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9849 2.9322 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5284 0.6003 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9461 1.9241 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 3.4871 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6963 2.1648 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5081 -0.4602 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0548 2.4599 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4234 -0.4856 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5379 -1.4575 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5637 3.2728 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3686 -1.5084 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4830 -2.4805 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3984 -2.5059 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0150 -2.8242 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4908 -4.0037 -1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 -5.0763 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1101 -3.5615 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8504 -4.8231 0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6448 -5.8843 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9230 -4.5917 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3940 -5.0441 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0401 -1.5944 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2179 -3.0073 1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7375 0.4691 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0805 -0.9337 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 3.9749 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9989 2.1911 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2798 1.5408 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6945 2.0688 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4136 0.2786 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8348 -1.4528 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6168 3.5333 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9113 3.4884 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1825 4.6106 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0804 -1.5292 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5068 -3.2569 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1342 -3.3024 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 40 1 0 0 0 0
1 41 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
3 19 1 0 0 0 0
4 17 1 0 0 0 0
4 22 2 0 0 0 0
5 24 1 0 0 0 0
5 30 2 0 0 0 0
6 24 1 0 0 0 0
6 53 1 0 0 0 0
6 54 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
13 15 2 0 0 0 0
13 43 1 0 0 0 0
14 16 2 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 45 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 47 1 0 0 0 0
25 27 2 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
27 49 1 0 0 0 0
28 31 1 0 0 0 0
28 50 1 0 0 0 0
29 32 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-[4-(1-aminocyclobutyl)phenyl]-5-phenylimidazo[4,5-b]pyridin-2-yl]pyridin-2-amine
4.2 InChl
InChI=1S/C27H24N6/c28-24-21(8-4-17-30-24)25-32-23-14-13-22(18-6-2-1-3-7-18)31-26(23)33(25)20-11-9-19(10-12-20)27(29)15-5-16-27/h1-4,6-14,17H,5,15-16,29H2,(H2,28,30)
4.3 InChlKey
HNFMVVHMKGFCMB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(C1)(C2=CC=C(C=C2)N3C4=C(C=CC(=N4)C5=CC=CC=C5)N=C3C6=C(N=CC=C6)N)N
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
