3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
1.7722 -0.8164 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5481 -1.3220 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 1.2699 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 3.1608 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9274 2.8921 0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9174 -1.7679 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 0.5163 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7829 -1.5414 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7758 -1.5517 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4965 -3.2584 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5646 0.9634 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2038 -0.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6407 -0.3263 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3664 2.3401 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3306 -0.3797 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3307 -0.3790 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6692 2.5829 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7215 -0.4866 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7215 -0.4860 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 -0.5397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9035 -0.6548 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5937 -2.2770 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2522 -0.5530 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1806 -1.6342 2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2406 -0.5614 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 -2.2849 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1690 -1.6557 -2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3697 -3.9211 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9001 -3.4997 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8958 -3.5066 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 -0.3384 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8028 -0.3371 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5097 3.2685 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 -0.5257 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2522 -0.5245 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7492 2.3060 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 3.8984 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3573 0.3411 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2577 -1.2017 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2576 -1.2020 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 12 2 0 0 0 0
3 7 2 0 0 0 0
3 17 1 0 0 0 0
4 14 1 0 0 0 0
4 17 2 0 0 0 0
5 14 1 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 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 31 1 0 0 0 0
16 19 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-tert-butyl-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C16H19N5/c1-10-5-7-11(8-6-10)13-12-14(17)18-9-19-15(12)21(20-13)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19)
4.3 InChlKey
ZVPDNRVYHLRXLX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)(C)C
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
