3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-3.3528 -0.7867 -0.7398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1315 -1.8129 0.8372 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1331 -1.0358 1.2895 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4647 -0.6715 1.3998 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8082 -2.5903 -1.2545 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4148 -1.7128 -3.1741 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3014 -0.2680 -2.9509 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1407 2.0001 0.9046 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8118 -2.4981 1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2879 -2.0880 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6971 -4.0314 1.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 -2.1979 3.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 -1.8944 -0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1170 -1.1141 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 -0.6132 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8699 0.2640 0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2729 -1.0351 -2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9906 -0.1311 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1573 -0.2691 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6862 1.6467 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 -2.4380 -2.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 1.3507 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2608 0.5803 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7896 2.4962 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0769 1.9629 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0741 1.9851 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2566 2.8714 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0976 3.3754 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0942 1.2263 -1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1953 3.3507 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1438 4.0788 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6837 -2.6166 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9221 -2.3798 2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0078 -4.3600 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3258 -4.5606 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3374 -4.3642 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5344 -1.1246 3.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1575 -2.7131 4.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5458 -2.5217 3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 -0.0506 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3174 -1.3447 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6890 2.0779 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2282 -2.9675 -3.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9556 0.2477 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 -0.2380 -3.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2587 0.1529 0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6334 3.5716 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4923 3.0839 1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1363 2.4223 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0640 3.8183 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8509 3.9245 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8964 1.8879 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5775 0.4608 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 0.7714 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 3.8517 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1424 5.1626 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 15 2 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
4 40 1 0 0 0 0
5 13 2 0 0 0 0
5 21 1 0 0 0 0
6 17 1 0 0 0 0
6 21 2 0 0 0 0
7 17 1 0 0 0 0
7 44 1 0 0 0 0
7 45 1 0 0 0 0
8 22 1 0 0 0 0
8 30 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 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
12 39 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 22 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 31 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-3-methylpyridine-2-carboxamide
4.2 InChl
InChI=1S/C23H25N7O/c1-14-7-9-16(10-8-14)19-17-20(24)27-13-28-21(17)30(29-19)23(3,4)12-26-22(31)18-15(2)6-5-11-25-18/h5-11,13H,12H2,1-4H3,(H,26,31)(H2,24,27,28)
4.3 InChlKey
ZCZGSEXBXXYQQC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)(C)CNC(=O)C4=C(C=CC=N4)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
