3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
5.9050 -1.6335 0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7034 -0.9141 0.4732 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6868 1.5158 -0.4398 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4644 -0.0658 0.2221 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4917 2.3411 -0.7176 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7076 -0.5895 -0.6533 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3979 -1.1160 -0.4951 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7658 0.5322 0.8917 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7187 -1.1913 -0.2719 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8024 0.1378 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3196 1.3412 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5683 0.6962 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1280 -2.2194 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0847 -0.7306 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6603 0.9434 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 0.7003 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9560 -3.0569 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1666 2.1292 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -0.3284 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5366 1.5132 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4349 0.2218 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9029 1.2760 0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6043 -1.2407 -1.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8390 -0.0890 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8910 -0.1730 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6599 1.1111 1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5619 0.6922 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8068 -2.7461 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1799 -2.1112 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0199 2.4068 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5162 -4.0276 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9197 -3.2365 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3063 -2.5636 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5406 2.9547 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1007 2.3331 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5138 1.9090 1.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0115 -1.9410 -1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2816 -1.8360 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0458 -0.6840 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9628 -1.7854 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8672 0.0629 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 30 1 0 0 0 0
4 10 2 0 0 0 0
4 15 1 0 0 0 0
5 11 2 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 21 2 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 40 1 0 0 0 0
8 24 2 0 0 0 0
8 25 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethyl-3-[2-methyl-6-(1H-1,2,4-triazol-5-yl)pyridin-3-yl]-7,8-dihydropyrazino[2,3-b]pyrazin-6-one
4.2 InChl
InChI=1S/C16H16N8O/c1-3-24-13(25)7-18-15-16(24)22-12(6-17-15)10-4-5-11(21-9(10)2)14-19-8-20-23-14/h4-6,8H,3,7H2,1-2H3,(H,17,18)(H,19,20,23)
4.3 InChlKey
GMYLVKUGJMYTFB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C(=O)CNC2=NC=C(N=C21)C3=C(N=C(C=C3)C4=NC=NN4)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
