3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-0.5788 -3.6070 -0.0203 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4061 -2.4352 -1.8004 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2074 2.1417 0.8613 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7247 -2.7810 0.0804 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1441 0.3578 0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8397 0.1840 0.5344 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6404 2.0533 -0.6136 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4520 4.1133 -1.1565 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0982 4.3636 -0.8498 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1277 -0.7835 0.5017 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2773 -1.2748 1.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8550 -1.9975 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1534 -2.2151 2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9071 -3.3377 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4343 1.5942 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 -2.9046 -0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 2.2795 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2901 1.3577 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6563 -3.7744 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2671 3.5855 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 1.5587 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5973 -4.5698 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2373 -2.3928 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3782 -4.5389 -2.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5494 3.3257 -1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0039 1.2552 -0.6667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6208 2.0583 1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3751 1.4515 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9919 2.2546 1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8691 1.9512 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0564 1.1350 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7701 -0.1958 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1980 1.4518 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6255 -1.2098 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0533 0.4380 -0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7670 -0.8928 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0900 -0.3494 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2306 -1.8119 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3318 -0.4154 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7286 -2.6602 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6712 -1.6649 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2314 -1.6369 2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4035 -2.6381 3.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7701 -4.0127 1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0431 -3.9309 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 -4.7394 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 -4.0454 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1609 -5.5424 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2949 -2.4748 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1746 -1.7487 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7582 -1.8616 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3126 -4.9278 -2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0759 -3.9416 -2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2867 -5.3909 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4810 3.7791 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6338 0.8711 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 2.3003 2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2013 3.9976 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1677 5.3086 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0323 1.2279 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 2.6439 2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8992 -0.4696 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4255 2.4866 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4046 -2.2456 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9422 0.6847 -1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4334 -1.6821 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 16 2 0 0 0 0
3 30 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 18 2 0 0 0 0
7 15 2 0 0 0 0
7 25 1 0 0 0 0
8 20 1 0 0 0 0
8 25 2 0 0 0 0
9 20 1 0 0 0 0
9 58 1 0 0 0 0
9 59 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
29 61 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
32 62 1 0 0 0 0
33 35 2 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 36 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C27H30N6O3/c1-27(2,3)36-26(34)32-15-7-8-19(16-32)33-25-22(24(28)29-17-30-25)23(31-33)18-11-13-21(14-12-18)35-20-9-5-4-6-10-20/h4-6,9-14,17,19H,7-8,15-16H2,1-3H3,(H2,28,29,30)/t19-/m1/s1
4.3 InChlKey
NTSAEGNFPKKRLX-LJQANCHMSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
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
