3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
1.4937 -1.6474 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4988 -3.3653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 -3.4303 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 -1.9105 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9241 0.1071 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9095 -1.2795 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2254 -2.1464 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3856 0.5987 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4992 -0.2758 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0971 0.9351 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0074 -2.0950 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8327 0.2891 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6761 1.3438 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6767 1.3420 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 0.5605 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4742 0.5589 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8167 2.1464 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 2.1447 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3876 2.5469 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7589 1.1028 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7595 1.1012 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4018 1.3730 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5499 1.6760 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 -4.2349 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2455 1.0405 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2467 1.0373 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 0.3548 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 0.3519 -2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7786 -0.9957 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9921 -2.6914 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2609 2.4593 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2622 2.4562 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2760 3.1716 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2593 1.3143 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 1.3115 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4025 1.7952 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 2 0 0 0 0
2 3 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 7 2 0 0 0 0
4 11 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
8 9 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 21 2 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 22 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,6-diphenyl-2H-pyrazolo[3,4-b]pyridin-3-amine
4.2 InChl
InChI=1S/C18H14N4/c19-17-16-14(12-7-3-1-4-8-12)11-15(20-18(16)22-21-17)13-9-5-2-6-10-13/h1-11H,(H3,19,20,21,22)
4.3 InChlKey
NGNHXYCLUMQSKR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC(=NC3=NNC(=C23)N)C4=CC=CC=C4
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
