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
2.1845 2.7202 0.7799 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3608 -0.7454 -0.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2819 -2.3603 0.3786 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.1825 -1.5500 -0.5713 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0063 2.1771 0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3076 -0.1225 -0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1185 2.9381 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9605 -2.5254 -0.3732 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8039 -3.1145 1.0345 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4636 -2.1909 -0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6766 -3.4722 1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8215 -1.3001 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7106 -4.3099 1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 -2.5911 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6687 2.8333 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2454 0.8534 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3251 2.6598 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0373 2.3348 1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 -1.3096 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5992 0.7450 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1676 -0.5534 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6724 3.2792 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3309 2.9738 1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 2.0537 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -0.8520 -1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0187 -0.5797 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1346 0.3354 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6879 0.6076 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7458 1.0652 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 -3.2596 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -2.3522 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7512 -2.9173 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 -1.1942 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 -3.5165 2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8802 -4.4363 0.6269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5338 -5.1098 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 -4.0199 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5349 -4.7196 2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8238 -3.3232 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1852 -3.0363 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9048 3.9013 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4854 -2.5053 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0720 3.1133 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4788 1.5950 -0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0908 1.2468 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6937 2.5555 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 3.0795 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5935 4.3676 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2460 4.0555 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 2.5474 2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1054 2.4092 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9975 -1.4124 -2.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9784 -0.9228 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1793 0.6920 -2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1619 1.1772 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2651 1.9906 -1.0727 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-[(3R,4R)-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-/m0/s1
4.3 InChlKey
RVEJWGYZBXCGGM-KXBFYZLASA-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
