3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-4.2501 -1.5029 1.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0966 0.0490 -0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1710 -2.0459 0.8251 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 -0.7050 0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7350 2.3776 -0.2608 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8104 3.8602 -0.0416 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4077 3.0514 0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4459 -0.6243 -0.2517 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4847 -1.5149 -1.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8543 -1.4266 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8369 -2.2148 -1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1915 -2.9480 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8427 1.3884 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4785 1.5207 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0153 0.1969 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3413 -0.2426 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9658 2.8134 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1238 3.5813 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1662 -0.5027 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8301 -0.4059 1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4799 -0.9260 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1437 -0.8291 1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9686 -1.0891 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2432 -0.9087 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2576 0.4757 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2293 -1.6946 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2582 1.0743 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2297 -1.0962 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2441 0.2884 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1545 0.2036 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6896 -2.2699 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2968 -0.9146 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8916 -0.7553 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1073 -2.1959 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8167 -2.9236 -2.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6131 -1.4733 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5007 -3.7841 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1952 -3.3764 -0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4074 -2.5703 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7719 4.4420 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7988 -0.3842 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2003 -0.2065 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0612 2.2919 0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7385 4.0069 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0924 -1.1433 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5192 -0.9540 2.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5147 1.1139 0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2226 -2.7734 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2724 2.1527 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9976 -1.7081 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0238 0.7544 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 24 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 39 1 0 0 0 0
4 15 2 0 0 0 0
5 13 2 0 0 0 0
5 18 1 0 0 0 0
6 17 1 0 0 0 0
6 18 2 0 0 0 0
7 17 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 16 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-phenoxyphenyl)-1-piperidin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C22H22N6O/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26)
4.3 InChlKey
GPSQYTDPBDNDGI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)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
