3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 70 0 1 0 0 0 0 0999 V2000
-6.2924 -0.1267 -0.8587 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8284 -0.1191 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3291 -1.9231 0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6865 -0.5261 0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 -2.2506 0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2129 -3.3194 0.0617 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8153 0.9616 -0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4912 0.1677 0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3694 6.4492 -0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9395 -1.5538 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1089 -2.4590 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7367 -1.4375 -1.0251 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9985 0.1751 0.5115 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2733 -2.0931 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2815 -2.1299 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7612 -1.8686 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7689 -1.9077 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1766 -2.1942 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3538 -1.1023 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2142 -1.2921 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5089 0.5226 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2983 -0.3040 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0554 -1.0584 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 -1.3691 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 0.3546 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0298 -0.7219 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4351 -2.7760 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4697 1.1165 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0001 2.4791 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2192 2.7885 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7644 3.4882 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 4.1069 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3092 4.8066 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 5.1160 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2314 -3.5509 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1336 -1.8943 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6074 1.0220 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4883 -3.1643 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7035 -1.6071 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7161 -1.6676 -2.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 -3.2032 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3225 -2.3287 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5579 -0.7941 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5647 -0.8365 -1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3364 -2.3960 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4675 -2.9695 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1418 -2.6829 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4031 -1.0729 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7453 -1.2589 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7709 -2.2880 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9798 -0.7501 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 1.4613 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2246 0.6841 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2416 0.4360 1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3096 1.3347 -0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1106 -0.6529 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0311 -0.7297 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2873 -3.4397 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8343 2.0273 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7138 3.2790 1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6250 4.3359 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9126 5.5840 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2547 6.6736 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8173 7.1808 0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 25 1 0 0 0 0
3 10 1 0 0 0 0
3 26 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 27 2 0 0 0 0
7 22 2 0 0 0 0
7 28 1 0 0 0 0
8 23 1 0 0 0 0
8 28 2 0 0 0 0
9 34 1 0 0 0 0
9 63 1 0 0 0 0
9 64 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 36 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 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
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 34 2 0 0 0 0
32 61 1 0 0 0 0
33 34 1 0 0 0 0
33 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]aniline
4.2 InChl
InChI=1S/C25H30N6O3/c26-17-3-1-16(2-4-17)22-28-23(30-14-19-5-6-20(15-30)34-19)21-13-27-31(24(21)29-22)18-7-9-25(10-8-18)32-11-12-33-25/h1-4,13,18-20H,5-12,14-15,26H2
4.3 InChlKey
IVPDYDHTKYINMP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2CN(CC1O2)C3=NC(=NC4=C3C=NN4C5CCC6(CC5)OCCO6)C7=CC=C(C=C7)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
