3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 20 0 0 0 0 0 0 0999 V2000
-2.3735 -0.4586 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0719 0.2557 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 -0.7517 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 -0.0864 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4931 1.5923 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6403 -2.0794 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 -1.4224 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7147 -2.4198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8465 1.8975 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7381 0.8441 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3321 0.9011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2032 1.7276 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2107 2.4203 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3783 -2.8795 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 -1.7033 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 -3.4649 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1901 2.9252 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8086 1.0217 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9755 2.4609 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 10 2 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
3 6 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 9 2 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 8 2 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 18 1 0 0 0 0
11 12 3 0 0 0 0
12 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-ethynylquinoline
4.2 InChl
InChI=1S/C11H7N/c1-2-9-5-3-7-11-10(9)6-4-8-12-11/h1,3-8H
4.3 InChlKey
GFTBWCMHAKTOJY-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CC1=C2C=CC=NC2=CC=C1
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