3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
4.4701 0.4778 -1.8788 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9067 0.9810 -0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 1.4035 0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1648 -1.0814 -0.1811 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7068 -3.0357 -0.1051 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 -2.8682 0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9751 1.9496 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0284 -0.3761 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7427 -0.8784 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0695 0.2666 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8423 2.8495 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0588 2.7854 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5044 0.3159 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 -2.2619 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3023 0.3727 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0954 0.3089 1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9030 -2.4063 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 0.4227 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4840 0.3587 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2818 0.4156 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9152 1.3932 -0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9384 3.4673 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 3.5202 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7907 2.2511 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 3.4007 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1622 2.1411 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9251 3.4548 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 0.3781 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4875 0.2647 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7673 -3.0554 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9442 0.3531 2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5066 -2.3178 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7232 -3.8775 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3630 0.4541 0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8972 0.4741 -2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 35 1 0 0 0 0
2 3 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 10 2 0 0 0 0
4 8 2 0 0 0 0
4 17 1 0 0 0 0
5 14 1 0 0 0 0
5 17 2 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenol
4.2 InChl
InChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)
4.3 InChlKey
MWYBBCLGEHZSCP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC(=CC=C3)O)N
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
