3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-3.3800 -2.2729 -2.4127 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.1516 -0.9342 2.0845 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.8809 -4.7506 -0.9218 F 0 0 0 0 0 0 0 0 0 0 0 0
7.0646 -0.8089 0.6396 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3210 0.1335 -1.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1634 0.6039 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2027 -0.4490 -0.6683 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3229 1.3516 -0.1253 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6197 2.5279 0.4529 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9084 4.0277 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1321 3.1974 0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4374 0.3893 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4004 0.9890 -1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 -0.0867 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5170 0.0049 -1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3408 -1.0475 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5912 -0.3365 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 1.1559 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6322 2.2826 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4813 -0.7286 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4215 3.0922 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0470 2.4891 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1685 -1.5571 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7891 -1.2951 2.2179 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9016 0.7379 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9287 1.4174 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5826 3.7633 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2997 1.6492 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7345 2.9609 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0893 -0.3852 -0.7288 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7346 -1.7176 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4144 -0.4362 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 -2.6306 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 -2.0343 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6281 -3.8605 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8581 -3.2644 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0791 -4.1774 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9190 -0.4702 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8505 1.2604 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8430 1.9142 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6513 0.7770 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5405 -0.5772 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2228 0.4731 -2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1067 -0.8823 -2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9236 -1.9683 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9108 -1.3283 1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3878 0.2526 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3740 4.0694 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6711 -2.5258 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2040 -1.0826 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2134 -1.7500 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4438 -2.3322 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2591 -0.7315 2.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8606 -1.2685 2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9019 0.8740 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2088 1.3787 1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9638 1.1361 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5630 0.3987 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9558 4.6471 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3280 -0.0767 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6390 0.5413 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3992 -1.1818 -2.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2482 -0.6736 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7395 2.4665 -0.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4363 4.1593 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2014 -3.5268 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8238 -5.1351 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 34 1 0 0 0 0
3 35 1 0 0 0 0
4 17 1 0 0 0 0
4 20 1 0 0 0 0
5 17 2 0 0 0 0
6 28 1 0 0 0 0
6 30 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 21 2 0 0 0 0
10 27 2 0 0 0 0
10 29 1 0 0 0 0
11 29 1 0 0 0 0
11 64 1 0 0 0 0
11 65 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 48 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 2 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
30 60 1 0 0 0 0
31 33 1 0 0 0 0
31 34 2 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 37 2 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridin-3-yl]pyrazol-1-yl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C26H30Cl2FN5O3/c1-15(22-19(27)5-6-20(29)23(22)28)36-21-11-16(12-31-24(21)30)17-13-32-34(14-17)18-7-9-33(10-8-18)25(35)37-26(2,3)4/h5-6,11-15,18H,7-10H2,1-4H3,(H2,30,31)/t15-/m1/s1
4.3 InChlKey
QDGJKKNXEBCNJI-OAHLLOKOSA-N
4.4 Canonical SMILES
CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCN(CC4)C(=O)OC(C)(C)C)N
4.5 lsomeric SMILES
C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCN(CC4)C(=O)OC(C)(C)C)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
