3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 76 0 0 0 0 0 0 0999 V2000
3.7040 6.6899 -0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7359 -5.7513 -0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7379 -5.4279 0.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8623 -0.9192 0.7851 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2403 1.4175 0.3384 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7267 2.6715 0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4308 4.1842 -0.1162 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8722 0.2599 0.0935 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7337 1.8193 -0.1373 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.4156 -2.1878 -1.8464 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7456 -3.7389 -0.4636 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1905 0.2415 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9159 0.2147 1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2177 0.2029 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8943 -0.9600 1.8897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1851 -0.9718 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8228 -2.0158 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1124 1.3635 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5427 2.6774 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9077 2.8890 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6361 3.4341 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0791 -1.7506 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6456 4.3986 -0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2518 5.1083 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 0.5888 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7622 5.8717 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4433 6.5438 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0426 -0.8633 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3111 -2.3818 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 -0.5198 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1925 -0.6376 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3300 -1.3184 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8047 -1.7209 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2575 -0.3918 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6902 -2.7939 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1432 -1.4649 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8596 -2.6658 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6430 -5.0063 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7779 -7.0889 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5485 -0.6460 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1838 0.1397 2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4617 1.1542 1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7865 1.1415 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 0.1199 -1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3371 -1.9061 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4202 -0.8946 2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9088 -0.9081 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6375 -1.9159 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1331 -2.1380 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3789 -2.9799 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7572 4.5080 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6256 3.7994 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5177 4.0945 -0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0032 4.8708 1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2678 5.0170 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7216 6.0568 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9680 6.1715 -1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6409 6.8480 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 7.2263 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9081 -0.3427 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5969 -3.0848 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9568 0.0497 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2083 -1.1772 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9069 -1.8487 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5028 0.5268 -1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4055 -3.6910 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0496 -1.3523 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5775 -3.5759 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6961 -7.5609 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9212 -7.6613 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7948 -7.0759 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 38 1 0 0 0 0
2 39 1 0 0 0 0
3 38 2 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 21 2 0 0 0 0
7 20 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 18 1 0 0 0 0
8 25 2 0 0 0 0
9 20 2 0 0 0 0
9 25 1 0 0 0 0
10 29 1 0 0 0 0
10 32 2 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 68 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 22 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 51 1 0 0 0 0
22 28 1 0 0 0 0
22 29 2 0 0 0 0
23 26 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 27 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 30 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 31 2 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
30 33 2 0 0 0 0
30 34 1 0 0 0 0
31 32 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
33 35 1 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 65 1 0 0 0 0
35 37 2 0 0 0 0
35 66 1 0 0 0 0
36 37 1 0 0 0 0
36 67 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-[4-[4-morpholin-4-yl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]carbamate
4.2 InChl
InChI=1S/C28H32N8O3/c1-38-28(37)31-22-6-4-21(5-7-22)25-32-26(35-13-15-39-16-14-35)24-18-30-36(27(24)33-25)23-8-11-34(12-9-23)19-20-3-2-10-29-17-20/h2-7,10,17-18,23H,8-9,11-16,19H2,1H3,(H,31,37)
4.3 InChlKey
VDOCQQKGPJENHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCN(CC4)CC5=CN=CC=C5)C(=N2)N6CCOCC6
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
