3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
2.9601 -2.2016 -2.4863 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 1.9923 -2.7590 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 0.7119 -2.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0421 -2.9527 0.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8499 1.8072 1.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2668 2.0777 -0.0244 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.2862 -0.7513 0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8415 0.0447 0.8064 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1703 -1.7267 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8020 -4.4535 0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4847 -4.9324 0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7598 3.0492 -1.7402 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1326 3.5743 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2052 2.8308 -1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 2.7371 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4569 2.5919 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4524 1.3864 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 1.7847 -2.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4538 0.0071 0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6442 2.0956 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6637 -0.6108 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8008 1.3844 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1482 -2.1404 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7671 -2.6612 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4568 -4.0005 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4291 -2.1796 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4295 -1.1787 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2656 1.4172 2.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6585 -0.1590 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6262 0.8119 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7394 -3.5190 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1683 -1.2277 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3649 0.7628 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1360 -0.2570 -1.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6408 2.0021 2.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2317 1.8829 3.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7739 3.7752 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 4.6056 -0.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1863 3.6185 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 3.8076 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7690 2.3107 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4213 1.7417 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 3.1922 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5010 1.9110 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8552 3.5596 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6855 3.1727 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4734 1.1756 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7919 -1.6707 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4397 -0.2202 0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7561 1.8909 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3551 0.3251 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0789 -0.1167 1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7476 -3.8981 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1200 1.5163 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7107 -0.2951 -2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6238 3.0949 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9948 1.7252 3.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3669 1.6471 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1074 2.9707 3.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5191 1.6040 4.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2501 1.4486 3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2555 -4.6464 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 -5.9062 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 18 1 0 0 0 0
2 47 1 0 0 0 0
3 18 2 0 0 0 0
4 23 2 0 0 0 0
5 28 1 0 0 0 0
5 30 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
7 49 1 0 0 0 0
8 21 2 0 0 0 0
8 22 1 0 0 0 0
9 24 2 0 0 0 0
9 26 1 0 0 0 0
10 25 2 0 0 0 0
10 31 1 0 0 0 0
11 25 1 0 0 0 0
11 62 1 0 0 0 0
11 63 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 48 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
26 31 2 0 0 0 0
27 29 1 0 0 0 0
27 32 2 0 0 0 0
28 35 1 0 0 0 0
28 36 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 52 1 0 0 0 0
30 33 1 0 0 0 0
31 53 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 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
(3R)-1-[3-[[3-amino-6-(2-fluoro-5-propan-2-yloxyphenyl)pyrazine-2-carbonyl]amino]pyridin-4-yl]piperidine-3-carboxylic acid
4.2 InChl
InChI=1S/C25H27FN6O4/c1-14(2)36-16-5-6-18(26)17(10-16)19-12-29-23(27)22(30-19)24(33)31-20-11-28-8-7-21(20)32-9-3-4-15(13-32)25(34)35/h5-8,10-12,14-15H,3-4,9,13H2,1-2H3,(H2,27,29)(H,31,33)(H,34,35)/t15-/m1/s1
4.3 InChlKey
UZIATSFXNVOVFE-OAHLLOKOSA-N
4.4 Canonical SMILES
CC(C)OC1=CC(=C(C=C1)F)C2=CN=C(C(=N2)C(=O)NC3=C(C=CN=C3)N4CCCC(C4)C(=O)O)N
4.5 lsomeric SMILES
CC(C)OC1=CC(=C(C=C1)F)C2=CN=C(C(=N2)C(=O)NC3=C(C=CN=C3)N4CCC[C@H](C4)C(=O)O)N
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
