3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 35 0 0 0 0 0 0 0999 V2000
1.5681 0.7832 0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5681 -0.7833 0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6939 -0.1991 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6939 0.1991 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3549 -0.8095 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 0.8095 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8810 0.4851 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8810 -0.4851 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0620 -1.4935 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 1.4935 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 -1.7976 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4155 1.7976 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7325 -1.0854 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7325 1.0854 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8147 1.4662 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8148 -1.4662 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6441 -0.0851 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6441 0.0852 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1843 1.1922 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1843 -1.1921 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 -2.2652 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 2.2652 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 -2.8095 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7342 2.8095 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1030 -2.0821 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1030 2.0821 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4800 2.4749 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4800 -2.4749 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7077 -0.3020 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7076 0.3021 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8886 1.9788 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8886 -1.9787 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
2 4 2 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 13 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 2 0 0 0 0
7 15 2 0 0 0 0
8 16 2 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-quinolin-2-ylquinoline
4.2 InChl
InChI=1S/C18H12N2/c1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18/h1-12H
4.3 InChlKey
WPTCSQBWLUUYDV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC(=N2)C3=NC4=CC=CC=C4C=C3
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
