3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-1.8183 -3.1473 -1.3035 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 -3.3157 0.2463 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9933 2.2195 1.1195 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4622 1.6166 -1.5087 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3215 -0.2001 -1.0079 N 0 0 1 0 0 0 0 0 0 0 0 0
0.9089 -0.3877 -0.2955 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0425 -1.0238 1.2998 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0966 -0.2299 1.5830 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6305 1.9948 0.7778 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6251 0.5437 -0.5212 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5681 1.0191 0.5827 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2661 0.1361 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7395 -0.0042 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5938 1.1775 -2.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2086 0.7868 -2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9162 1.4122 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2755 -1.3679 1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6152 0.5329 2.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2248 -1.0092 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3590 -2.3841 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 -1.1861 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7409 -3.1720 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9249 -2.5693 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1416 -0.4828 0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6494 0.7497 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8650 0.8701 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0783 1.6761 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8785 2.8216 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0809 2.9236 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0681 -0.3216 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8310 0.9370 0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 -0.7414 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7607 -0.1628 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 2.4263 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4982 1.9874 -3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0577 0.3332 -3.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6744 1.6721 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6279 0.3725 -2.9196 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8200 2.2121 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4086 0.5637 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5971 1.8223 0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2785 -1.2891 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3389 -2.0515 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6212 -1.8405 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5732 -0.1445 3.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2734 1.5144 3.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6662 0.6151 2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1221 2.9423 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6921 -4.2557 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0038 -1.9301 1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1647 1.5761 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 3.6503 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6711 3.8344 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 23 1 0 0 0 0
3 11 1 0 0 0 0
3 48 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 19 1 0 0 0 0
6 19 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 50 1 0 0 0 0
8 26 2 0 0 0 0
9 26 1 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 49 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 2 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(2S)-4-[3-chloro-5-fluoro-6-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyridin-2-yl]piperazin-2-yl]-3-methylbutan-2-ol
4.2 InChl
InChI=1S/C20H24ClFN6O/c1-11(2)20(3,29)15-10-28(8-7-23-15)19-13(21)9-14(22)17(25-19)16-12-5-4-6-24-18(12)27-26-16/h4-6,9,11,15,23,29H,7-8,10H2,1-3H3,(H,24,26,27)/t15-,20+/m0/s1
4.3 InChlKey
HXWARSZQGAFXJM-MGPUTAFESA-N
4.4 Canonical SMILES
CC(C)C(C)(C1CN(CCN1)C2=C(C=C(C(=N2)C3=C4C=CC=NC4=NN3)F)Cl)O
4.5 lsomeric SMILES
CC(C)[C@](C)([C@@H]1CN(CCN1)C2=C(C=C(C(=N2)C3=C4C=CC=NC4=NN3)F)Cl)O
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
