3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-3.4574 1.8114 1.1813 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1574 -2.0376 -0.0903 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4853 1.1251 0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4744 -1.7158 -0.1357 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9349 0.1665 0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8183 -1.0713 -0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4852 3.0405 -0.4665 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1700 -0.4616 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2333 -1.8380 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7904 -0.6595 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7654 0.7984 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2415 0.5609 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9926 -1.4426 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0559 -2.8189 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 -1.1450 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4747 -0.8032 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4355 -2.6212 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9539 1.0542 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8729 1.9091 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3970 0.1082 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6589 2.4351 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4087 3.6054 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1850 0.1032 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1708 1.1708 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7679 0.5985 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4471 -3.0095 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0687 -1.2998 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6343 -3.7414 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0758 -3.3847 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6986 2.1113 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4612 0.2956 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8198 3.1003 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6212 3.8592 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 4.6432 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 12 1 0 0 0 0
3 20 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 16 2 0 0 0 0
5 15 2 0 0 0 0
5 18 1 0 0 0 0
6 16 1 0 0 0 0
6 20 2 0 0 0 0
7 19 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 23 1 0 0 0 0
11 19 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
17 29 1 0 0 0 0
18 21 1 0 0 0 0
20 31 1 0 0 0 0
21 22 3 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[(6-ethynyl-7H-purin-2-yl)amino]phenyl]acetamide
4.2 InChl
InChI=1S/C15H12N6O/c1-2-11-13-14(18-8-17-13)21-15(20-11)19-10-5-3-4-9(6-10)7-12(16)22/h1,3-6,8H,7H2,(H2,16,22)(H2,17,18,19,20,21)
4.3 InChlKey
CJQGLUJHMXCLQY-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CC1=C2C(=NC(=N1)NC3=CC=CC(=C3)CC(=O)N)N=CN2
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
