3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
2.5196 2.2715 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0996 0.6731 -1.4580 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6728 0.9915 0.9453 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 0.1781 -0.6676 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4840 -1.1370 1.5040 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 -2.0301 -0.7293 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 0.1658 0.4155 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2485 -2.7997 -0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0174 -0.1940 0.4863 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0824 -0.7889 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8102 1.2760 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2077 0.2576 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2465 1.7922 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0215 0.0725 -1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3672 -2.3592 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6703 0.5606 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5162 1.0701 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7542 2.1852 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 2.6250 2.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2287 1.1623 2.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4153 1.0606 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5974 -0.4068 -2.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8294 -0.5562 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3575 -0.1816 1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7572 -3.1882 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2335 -3.7884 -0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3302 -0.3111 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0786 1.3354 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9200 1.9862 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1774 0.2996 -2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 1.3573 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 24 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-ethyl-5,7-dimethyl-6-oxo-2H-imidazo[4,5-e][1,2,4]triazine-4a-carboxamide
4.2 InChl
InChI=1S/C9H14N6O2/c1-4-10-7(16)9-6(13-12-5-11-9)14(2)8(17)15(9)3/h5H,4H2,1-3H3,(H,10,16)(H,11,12)
4.3 InChlKey
AGJSDQWGIXMIND-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC(=O)C12C(=NNC=N1)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
