3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
-9.1149 -0.0845 0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1648 -0.5279 -0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3233 -2.6838 -0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3423 0.3210 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3455 1.7349 0.0429 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9523 2.2047 0.0785 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7081 -0.3655 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3319 -0.8830 -0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1832 1.3989 1.0703 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8708 3.4696 0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8660 -0.9156 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2603 1.4678 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2536 -1.2068 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6264 1.0492 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9670 0.5755 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9066 -0.0038 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0233 1.3756 0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6898 -0.6640 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5776 0.1742 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7609 1.5558 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0770 -1.7172 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5400 -1.9785 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6653 -1.1054 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4826 0.0842 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0162 -3.2789 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2410 -2.3649 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3937 -3.4673 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3844 1.0420 -1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3891 0.3079 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1848 2.1780 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0600 2.3080 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2179 -1.7742 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9238 -0.7868 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8807 2.2988 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3539 1.8129 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2089 -1.4568 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6953 -2.0612 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3441 1.8652 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5834 0.8130 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6758 -1.7404 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0977 2.2233 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4659 0.3137 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3579 -4.1407 -0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3166 -2.5083 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8063 -4.4711 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6924 0.9182 -1.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5134 -0.3962 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1140 2.9294 -1.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1143 3.9143 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5138 3.5572 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 21 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 15 2 0 0 0 0
5 17 1 0 0 0 0
6 17 1 0 0 0 0
6 20 2 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
7 42 1 0 0 0 0
8 22 1 0 0 0 0
8 23 2 0 0 0 0
9 29 1 0 0 0 0
9 31 2 0 0 0 0
10 31 1 0 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
22 25 2 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 28 1 0 0 0 0
24 29 2 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(6-aminopyridin-3-yl)-N-(2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)pyridine-2-carboxamide
4.2 InChl
InChI=1S/C21H19N7O3/c22-18-5-4-13(11-23-18)15-2-1-3-16(26-15)20(29)25-14-10-17-19(24-12-14)27-21(31-17)28-6-8-30-9-7-28/h1-5,10-12H,6-9H2,(H2,22,23)(H,25,29)
4.3 InChlKey
RWIMETUXCNDSLE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1C2=NC3=C(O2)C=C(C=N3)NC(=O)C4=CC=CC(=N4)C5=CN=C(C=C5)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
