3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-1.2939 4.9627 -0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1174 -3.1230 1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3442 -1.6269 -0.8513 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.5277 0.9837 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8558 -2.8818 0.6531 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8734 -0.7711 0.0627 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8418 1.1747 0.3228 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 1.2060 -0.6168 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2896 -0.0228 1.3180 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5218 -2.7742 0.1399 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7373 -3.2268 -1.3100 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7009 -1.8466 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 -2.8876 -1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7852 -2.0556 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4259 -4.6999 -1.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7331 -1.2114 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6622 2.1641 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1335 -0.3101 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1060 2.7950 -1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6020 3.2402 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2625 -1.0062 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1664 -2.4229 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 0.0769 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 4.0130 -1.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7745 4.4324 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2850 -0.0487 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6754 2.3415 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3967 1.1503 1.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1008 2.3748 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 -3.6293 0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1044 -2.6406 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4207 -0.9080 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3787 -2.3785 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8670 -3.6655 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3927 -2.7655 -2.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0305 -5.3401 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6319 -4.9849 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6288 -4.9093 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1630 -1.0533 -1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 -1.9865 -0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6564 1.7445 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 -3.8733 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 3.1092 -1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0469 2.0608 -2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1820 2.8243 1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6187 3.5822 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2072 3.7277 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6274 4.5042 -2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2774 4.1567 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8105 5.2273 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3302 -0.1785 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4181 3.2543 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7382 1.0763 3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 3.3005 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 25 1 0 0 0 0
2 22 2 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 7 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
5 42 1 0 0 0 0
6 14 2 0 0 0 0
6 18 1 0 0 0 0
7 26 2 0 0 0 0
8 23 2 0 0 0 0
8 27 1 0 0 0 0
9 23 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 23 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 21 2 0 0 0 0
19 24 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 29 2 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
4.2 InChl
InChI=1S/C20H25N7O2/c1-13-10-26(12-17-21-5-2-6-22-17)11-16(13)18-24-19-15(20(28)25-18)9-23-27(19)14-3-7-29-8-4-14/h2,5-6,9,13-14,16H,3-4,7-8,10-12H2,1H3,(H,24,25,28)/t13-,16-/m1/s1
4.3 InChlKey
IWXUVYOOUMLUTQ-CZUORRHYSA-N
4.4 Canonical SMILES
CC1CN(CC1C2=NC3=C(C=NN3C4CCOCC4)C(=O)N2)CC5=NC=CC=N5
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@H]1C2=NC3=C(C=NN3C4CCOCC4)C(=O)N2)CC5=NC=CC=N5
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
