3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-4.7127 -1.7827 -2.0754 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 -1.7483 2.6403 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.9294 -3.0608 0.3322 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.1873 2.1605 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3722 -2.4690 0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2826 0.6672 -0.2634 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 2.6988 -0.3610 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0623 1.2565 -0.0546 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2565 0.2471 0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3790 -2.1678 -0.7738 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1705 -0.9126 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4903 -1.7091 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2406 -1.5696 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4152 -2.7219 -1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4310 1.4044 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2431 1.5495 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8286 2.8065 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7612 0.7714 -0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0142 3.9234 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5590 -0.3709 0.6184 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8348 2.3685 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3826 3.6835 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2924 -0.4407 1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3522 -1.7687 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6224 0.8530 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7325 0.2008 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9540 0.1830 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 -1.1392 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1742 -1.1214 1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5055 -1.7913 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7344 -1.2783 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -2.1119 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2430 -1.1726 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9811 -1.0463 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6930 -1.8450 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7997 -3.5270 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1855 -3.1563 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7259 -0.0157 -1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4624 1.5287 -0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3299 1.0235 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3752 4.9345 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1815 0.2202 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0773 4.5157 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4598 0.5594 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2695 -0.9219 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7312 -1.0272 2.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1856 -1.5823 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3629 -3.0790 -1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4766 0.7165 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8712 0.6848 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 29 1 0 0 0 0
3 30 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 24 2 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 15 2 0 0 0 0
7 17 1 0 0 0 0
8 16 1 0 0 0 0
8 21 2 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
9 40 1 0 0 0 0
10 24 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
17 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[[3-cyclobutyl-5-(3,4,5-trifluorophenoxy)imidazo[4,5-b]pyridin-2-yl]methylamino]propanamide
4.2 InChl
InChI=1S/C20H20F3N5O2/c1-10(19(24)29)25-9-16-26-15-5-6-17(27-20(15)28(16)11-3-2-4-11)30-12-7-13(21)18(23)14(22)8-12/h5-8,10-11,25H,2-4,9H2,1H3,(H2,24,29)/t10-/m0/s1
4.3 InChlKey
HHXCJIMPEJSJTG-JTQLQIEISA-N
4.4 Canonical SMILES
CC(C(=O)N)NCC1=NC2=C(N1C3CCC3)N=C(C=C2)OC4=CC(=C(C(=C4)F)F)F
4.5 lsomeric SMILES
C[C@@H](C(=O)N)NCC1=NC2=C(N1C3CCC3)N=C(C=C2)OC4=CC(=C(C(=C4)F)F)F
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
