3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-0.7588 -1.5736 -1.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1419 -1.6785 0.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1506 0.8374 -1.7509 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7934 1.3332 -0.4199 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0005 0.3487 0.5872 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9552 -1.6510 -0.2929 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5562 2.3396 0.5019 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 0.3196 0.3746 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 0.1790 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 0.3708 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8189 1.0130 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5320 1.1793 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7272 -1.0150 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5867 0.8119 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3249 2.5011 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1147 -1.0352 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1106 1.0762 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0533 -3.0752 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9595 0.6522 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9670 -0.6388 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4154 -0.9316 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3604 -1.3630 1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4899 0.4426 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 2.1330 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3195 -0.1296 0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 1.5871 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7716 3.4304 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9695 0.4238 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4136 1.8840 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7834 1.4958 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1423 -3.4781 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 -3.2296 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2682 -3.6145 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6969 0.1448 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5287 -1.9927 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7408 -0.3342 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0305 -0.6836 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4557 -1.9056 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1531 -0.6622 2.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0729 -2.1029 2.1726 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 19 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 15 2 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 34 1 0 0 0 0
9 20 2 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(propan-2-ylideneamino)propanamide
4.2 InChl
InChI=1S/C13H18N6O3/c1-8(2)15-16-9(20)5-6-19-7-14-11-10(19)12(21)18(4)13(22)17(11)3/h7H,5-6H2,1-4H3,(H,16,20)
4.3 InChlKey
UVMBESATSMTQTR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=NNC(=O)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C)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
