3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 77 0 1 0 0 0 0 0999 V2000
-6.2093 2.4438 0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4888 -2.9953 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 -5.2996 -0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3926 3.3446 0.8105 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 0.7721 0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2361 -2.8143 0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4686 -3.3529 0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8007 1.1671 -0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1667 -0.6441 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6254 4.4169 -0.3110 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6698 5.4684 -0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8925 -4.3038 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0215 -3.7248 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8640 2.4654 -0.5452 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3474 1.0438 1.1208 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0815 -4.4359 1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 -4.5060 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8674 -3.5072 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7897 -3.5792 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8220 1.4685 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1492 0.5059 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3968 2.0409 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9407 0.4416 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8352 0.2942 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2377 -1.4517 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5677 -1.0705 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8745 -3.2132 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1158 -4.5923 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2752 -2.2859 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5487 0.6511 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5211 1.6154 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7565 1.3226 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3202 2.8424 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7910 2.2566 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3547 3.7762 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 3.4834 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9329 4.3098 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0441 5.6460 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4422 -4.7391 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0024 3.4745 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8770 0.9036 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7158 -4.2073 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7539 -5.4757 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 -5.5512 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5865 -4.3242 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2840 -3.6852 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2114 -2.4678 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1267 -2.5447 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1524 -3.8087 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4023 0.9727 -2.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7395 1.9788 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2220 0.5591 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9146 -0.5354 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1138 1.9677 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7845 2.8239 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 0.8681 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0260 -0.6372 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0291 -3.1757 1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4837 -2.4430 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1918 -4.5858 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9992 -5.0783 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3425 -2.4521 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9413 0.3793 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6271 3.0975 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7168 1.9583 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1853 4.7274 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4060 5.2877 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2079 6.2416 -0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0500 6.1376 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5450 6.2806 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5528 4.6815 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 27 1 0 0 0 0
3 12 1 0 0 0 0
3 28 1 0 0 0 0
4 37 2 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 25 1 0 0 0 0
7 29 2 0 0 0 0
8 24 2 0 0 0 0
8 30 1 0 0 0 0
9 25 1 0 0 0 0
9 30 2 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
10 67 1 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 16 1 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 39 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 40 1 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 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 21 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 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
30 31 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 63 1 0 0 0 0
33 35 2 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 36 1 0 0 0 0
35 66 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[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]phenyl]-3-methylurea
4.2 InChl
InChI=1S/C27H33N7O4/c1-28-26(35)30-18-4-2-17(3-5-18)23-31-24(33-15-20-6-7-21(16-33)38-20)22-14-29-34(25(22)32-23)19-8-10-27(11-9-19)36-12-13-37-27/h2-5,14,19-21H,6-13,15-16H2,1H3,(H2,28,30,35)
4.3 InChlKey
QLHHRYZMBGPBJG-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=NN3C4CCC5(CC4)OCCO5)C(=N2)N6CC7CCC(C6)O7
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
