3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
5.7877 -0.2929 -1.2457 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8781 -0.8306 0.8534 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5364 -1.8992 -0.4830 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5150 -1.0754 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6252 0.7125 -1.1874 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3440 1.5637 0.4130 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8042 1.3408 -1.3797 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9804 0.9000 -0.4039 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5736 -0.0681 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6051 0.9139 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1454 -0.7385 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6742 -0.3321 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2454 0.5636 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9786 -0.3835 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1690 -1.3752 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8143 -1.7057 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 0.3174 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0286 2.2104 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6493 0.6720 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 -1.2887 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0111 -0.6566 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3891 2.4772 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8806 -1.0380 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5291 0.0132 0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 1.3178 0.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6725 -2.0182 0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7704 -2.2307 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5156 -2.7214 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3195 2.9989 0.9124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8209 1.0492 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 -2.0794 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 3.4700 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4576 -1.6606 1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5933 0.1702 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 30 1 0 0 0 0
6 17 2 0 0 0 0
6 22 1 0 0 0 0
7 19 2 0 0 0 0
8 19 1 0 0 0 0
8 24 2 0 0 0 0
9 10 2 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
13 25 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 16 2 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
18 29 1 0 0 0 0
20 23 2 0 0 0 0
20 31 1 0 0 0 0
22 32 1 0 0 0 0
23 24 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1-(trifluoromethyl)isoquinolin-6-amine
4.2 InChl
InChI=1S/C16H10F3N5/c17-16(18,19)13-11-4-3-10(8-9(11)5-7-20-13)22-15-12-2-1-6-21-14(12)23-24-15/h1-8H,(H2,21,22,23,24)
4.3 InChlKey
RUEXKBWCUUFJMY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(NN=C2N=C1)NC3=CC4=C(C=C3)C(=NC=C4)C(F)(F)F
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
