3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-7.6314 1.6852 0.1971 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9847 1.7942 1.0072 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3448 1.4567 -0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0974 -0.4347 -0.5226 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 0.4186 -0.3370 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5654 -2.8091 -0.4763 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5762 -4.1063 0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5421 -3.0961 0.5171 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4211 0.0921 -0.8710 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4248 0.8181 -2.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0060 0.9889 0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8189 1.3585 -2.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3706 2.2085 -1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7593 -1.7424 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4128 -1.7478 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5281 1.2643 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0505 -0.3880 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1793 -2.9866 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2485 0.1745 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4604 0.4954 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8829 -3.9501 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1500 0.3672 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5946 0.5224 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3319 0.7817 2.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4073 0.9117 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8518 1.0671 1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7582 1.2617 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0828 1.1945 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1868 -0.1847 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0477 1.9902 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2934 -0.7887 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1542 1.3862 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2771 -0.0033 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0792 -0.7823 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0965 0.1365 -3.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7111 1.6518 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0099 0.4619 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3855 1.8824 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7807 1.9511 -3.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4951 0.5143 -2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3871 2.5346 -1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7613 3.1092 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7532 -0.3132 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4586 -4.8663 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 0.1036 -1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8993 0.3763 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1299 -2.2800 0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9326 -4.0161 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0679 1.5739 2.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3218 0.2163 3.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0839 1.0738 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1197 1.3375 2.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4468 -0.8172 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9533 3.0719 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3919 -1.8703 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9203 1.9978 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1393 -0.4734 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 17 2 0 0 0 0
6 14 2 0 0 0 0
6 21 1 0 0 0 0
7 18 1 0 0 0 0
7 21 2 0 0 0 0
8 18 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 25 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 46 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 52 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 56 1 0 0 0 0
33 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
4.2 InChl
InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)
4.3 InChlKey
XYFPWWZEPKGCCK-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CC(=O)N1CCCC(C1)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
