3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 66 0 1 0 0 0 0 0999 V2000
2.8765 -2.4022 0.6477 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4015 0.9948 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3706 0.9035 -0.2325 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1636 2.8419 0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 2.9543 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 -2.2036 0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3955 -1.8950 0.0389 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6354 0.3082 0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4383 0.5074 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7478 -1.2497 0.0389 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2353 0.9878 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2926 -0.0687 0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8344 -3.3673 0.7432 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4446 -3.8570 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5636 -2.6866 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5417 -2.7406 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1598 -1.3354 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 0.0297 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4029 -0.9887 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1851 0.3790 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9231 0.9480 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0664 1.5465 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6352 -0.7684 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2825 -0.0471 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4293 1.9682 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9672 -0.2230 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8691 1.8390 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3433 2.0294 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 3.2254 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4008 1.5941 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7220 1.0291 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9228 -0.2833 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8051 1.7932 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2159 -0.7807 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0586 1.2030 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4692 -2.1851 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1739 -4.1761 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8710 -4.7881 -0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 -4.0208 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0933 -3.4124 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7819 -1.8651 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1323 -1.9636 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 -3.1339 -1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0629 -2.0829 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8415 2.0207 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1327 1.3644 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3572 2.3651 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3181 -1.5914 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7530 -1.1605 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3673 2.2710 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8067 2.8236 -0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7427 -0.9901 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9079 0.0662 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 -0.2070 -0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7384 4.2686 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0991 -0.9056 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7051 2.8190 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9360 1.7555 0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1678 -2.3192 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5319 -2.4366 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9087 -2.8857 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 44 1 0 0 0 0
2 20 1 0 0 0 0
2 24 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 27 2 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
7 19 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
9 54 1 0 0 0 0
10 19 1 0 0 0 0
10 24 2 0 0 0 0
11 28 1 0 0 0 0
11 30 2 0 0 0 0
12 34 2 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
18 21 2 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 55 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 56 1 0 0 0 0
33 35 2 0 0 0 0
33 57 1 0 0 0 0
34 36 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-morpholin-4-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl]-2-(2-methylpyridin-4-yl)-1,3-oxazole-4-carboxamide
4.2 InChl
InChI=1S/C24H25N7O5/c1-14-10-15(2-4-25-14)23-27-18(13-35-23)22(33)26-17-11-19-20(28-21(17)31-5-3-16(32)12-31)29-24(36-19)30-6-8-34-9-7-30/h2,4,10-11,13,16,32H,3,5-9,12H2,1H3,(H,26,33)/t16-/m1/s1
4.3 InChlKey
SJHNWSAWWOAWJH-MRXNPFEDSA-N
4.4 Canonical SMILES
CC1=NC=CC(=C1)C2=NC(=CO2)C(=O)NC3=CC4=C(N=C3N5CCC(C5)O)N=C(O4)N6CCOCC6
4.5 lsomeric SMILES
CC1=NC=CC(=C1)C2=NC(=CO2)C(=O)NC3=CC4=C(N=C3N5CC[C@H](C5)O)N=C(O4)N6CCOCC6
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
