3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-3.1969 -3.1877 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4424 1.9559 -0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5373 -0.0919 -0.1099 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 -0.9015 0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0125 0.7856 -0.4185 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 -0.3353 1.0575 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8651 -0.0628 0.8021 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7182 1.3326 -0.9295 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9450 0.3580 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1577 1.1264 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 1.1901 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5781 1.6771 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8135 1.7398 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9762 2.5149 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 -1.4751 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8609 -2.0179 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4185 0.7265 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3212 -2.1340 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8972 0.0049 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8923 -1.3388 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1232 -3.6186 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3141 0.4909 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 1.0711 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6219 0.7552 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7668 -0.5656 1.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4589 1.9692 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9375 0.4811 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7162 2.0384 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3408 0.5894 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6468 2.2887 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2879 0.8506 1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5376 0.9170 -1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0465 2.3951 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0165 2.8429 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3583 3.4207 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6895 -0.9646 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8215 -1.8906 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5236 -3.9475 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 -3.9047 -1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0525 -4.1851 -0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8487 1.7610 -0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1890 1.7321 -1.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 -1.2259 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6040 1.5698 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6449 1.0925 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
5 41 1 0 0 0 0
6 22 2 0 0 0 0
6 25 1 0 0 0 0
7 24 1 0 0 0 0
7 25 2 0 0 0 0
8 24 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
4.2 InChl
InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)
4.3 InChlKey
HKTBYUWLRDZAJK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=O)NC3(N2C(=O)C(=C1)NC4=NC=NC(=C4)N)CCCCC3
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
