3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 57 0 1 0 0 0 0 0999 V2000
-1.4531 4.4132 -0.0490 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2412 -0.6922 -0.8219 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3980 -1.5952 0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6708 0.3768 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 -0.0541 0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9492 0.0126 0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6071 -1.2891 0.0339 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5240 2.0414 -0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0898 2.1994 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3357 -0.1571 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4167 0.4007 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2248 -1.6882 -0.9942 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0743 -0.2962 0.5456 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6117 0.3364 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6111 0.2972 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 -0.0685 1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 -0.1056 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3287 -2.5523 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9033 -1.6097 1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8768 -0.9680 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8330 0.5987 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4810 0.6876 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1207 0.8572 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 0.0502 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7594 -1.8984 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5103 -0.7406 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7302 -1.2597 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3427 2.7037 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 1.4983 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4231 -2.2655 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9596 0.2516 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0987 -0.0675 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6963 1.4284 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6976 1.3861 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0965 -0.1366 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0578 -1.1581 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6481 0.3611 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6464 0.2989 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0547 -1.1976 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3732 -2.9940 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0331 -3.3753 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8801 -1.9857 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2733 -1.5169 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 -1.7167 -1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8771 -0.3807 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0556 1.5232 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6239 0.8605 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0431 -2.8647 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8700 -1.9338 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5041 -0.5991 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5969 -0.8326 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 -2.2010 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 25 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 27 2 0 0 0 0
8 22 2 0 0 0 0
8 28 1 0 0 0 0
9 23 1 0 0 0 0
9 28 2 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 29 1 0 0 0 0
12 18 1 0 0 0 0
12 20 1 0 0 0 0
12 30 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 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 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[6-chloro-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazolo[3,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
4.2 InChl
InChI=1S/C19H24ClN5O3/c20-18-22-16(24-10-13-1-2-14(11-24)28-13)15-9-21-25(17(15)23-18)12-3-5-19(6-4-12)26-7-8-27-19/h9,12-14H,1-8,10-11H2
4.3 InChlKey
NBCYBRMEUCHHLV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2CN(CC1O2)C3=NC(=NC4=C3C=NN4C5CCC6(CC5)OCCO6)Cl
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
