3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
-2.1918 2.7107 0.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3608 -0.7333 -0.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2761 -2.3608 0.3799 N 0 0 2 0 0 0 0 0 0 0 0 0
3.1852 -1.5442 -0.5722 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9993 2.1796 0.0929 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3069 -0.1219 -0.1062 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 2.9438 0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9662 -2.5258 -0.3711 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8101 -3.1145 1.0370 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4582 -2.1952 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6708 -3.4709 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8240 -1.2983 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7161 -4.3105 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6802 -2.5924 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6604 2.8319 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2418 0.8566 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0328 2.3313 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3351 2.6559 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4021 -1.3114 -0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5956 0.7521 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 -0.5447 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3373 2.9659 1.9012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6833 3.2719 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0829 2.0623 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0131 -0.5781 0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4599 -0.8583 -1.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6820 0.6085 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 0.3282 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7398 1.0616 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4061 -3.2594 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0338 -2.3521 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 -1.2004 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7449 -2.9252 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8752 -4.4363 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0175 -3.5120 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5378 -5.1106 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5413 -4.7195 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7697 -4.0213 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1795 -3.0348 0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8188 -3.3268 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 3.9006 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4907 -2.4987 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6898 2.5539 2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0919 1.2429 1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4863 1.5906 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0594 3.1104 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 2.5373 2.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2556 4.0477 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6067 4.3603 -0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4062 3.0712 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0968 2.4208 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9727 -0.9178 1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9924 -1.4215 -2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1557 1.1808 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1736 0.6814 -2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2590 1.9864 -1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 21 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 21 1 0 0 0 0
4 42 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 12 2 0 0 0 0
6 16 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
16 20 2 0 0 0 0
17 22 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
20 24 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
24 51 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
4.2 InChl
InChI=1S/C22H27N5O2/c1-15-12-26(13-16-5-3-2-4-6-16)14-19(15)20-24-21-18(22(28)25-20)11-23-27(21)17-7-9-29-10-8-17/h2-6,11,15,17,19H,7-10,12-14H2,1H3,(H,24,25,28)/t15-,19-/m1/s1
4.3 InChlKey
RVEJWGYZBXCGGM-DNVCBOLYSA-N
4.4 Canonical SMILES
CC1CN(CC1C2=NC3=C(C=NN3C4CCOCC4)C(=O)N2)CC5=CC=CC=C5
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@H]1C2=NC3=C(C=NN3C4CCOCC4)C(=O)N2)CC5=CC=CC=C5
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
