3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-1.8186 2.0917 1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1518 -0.2402 -0.8817 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0292 -0.2011 0.7529 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5648 -1.8807 0.3301 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0353 -1.1972 -0.7439 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7157 -1.9589 -0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5040 0.9422 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3442 0.0241 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3033 -1.4071 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0321 -3.1408 -0.2148 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7395 -1.0660 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8438 0.6686 1.5094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1912 1.1210 0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3072 -3.6201 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5484 1.6525 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 -0.1778 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2904 -2.9646 -1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4084 -2.3773 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1249 -3.8409 1.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7760 1.3165 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4664 2.0019 0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9605 2.8829 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4287 2.2286 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6130 3.7952 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 3.4680 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7483 1.8794 -1.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2595 -3.9087 -0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 0.0656 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2558 1.1834 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2667 -1.3567 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6428 -4.5609 0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1143 -2.8912 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6551 -3.8967 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0375 -2.1843 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3770 -2.6788 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4560 -2.3401 -1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2538 -3.2678 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 -2.4330 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 -2.9082 2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3232 -4.5606 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0477 -4.2359 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2495 0.3646 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0376 2.8200 1.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3092 1.5700 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8431 2.3943 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0293 3.1918 0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 4.7642 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3452 4.1880 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6019 1.2950 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3240 2.7772 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3543 1.2943 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 27 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 20 1 0 0 0 0
15 22 2 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 23 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[[(2S)-butan-2-yl]amino]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
4.2 InChl
InChI=1S/C19H25N5O2/c1-6-13(3)20-18-21-16-15(17(25)23(5)19(26)22(16)4)24(18)11-14-9-7-8-12(2)10-14/h7-10,13H,6,11H2,1-5H3,(H,20,21)/t13-/m0/s1
4.3 InChlKey
LFDJDPCURLFNQR-ZDUSSCGKSA-N
4.4 Canonical SMILES
CC[C@H](C)NC1=NC2=C(N1CC3=CC=CC(=C3)C)C(=O)N(C(=O)N2C)C
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
