3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 31 0 0 0 0 0 0 0999 V2000
0.4542 -2.3838 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3706 1.8249 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0165 1.6958 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4716 -0.2177 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 1.1295 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8867 -0.3611 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 0.9340 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 -0.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6222 -1.1723 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1481 0.8481 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7714 -1.4589 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8044 1.1759 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1184 -1.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4378 1.3906 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1518 -1.2281 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6581 0.0696 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3945 -0.8351 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5539 0.5517 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4583 2.8320 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 2.6972 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 -2.4779 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2009 2.1858 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0193 -2.4800 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 2.4680 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8357 -2.0727 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7339 0.2256 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2696 -1.4789 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5520 0.9806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 19 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
3 20 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
10 14 2 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
15 16 2 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 18 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,6-dihydroindolo[2,3-b]quinolin-11-one
4.2 InChl
InChI=1S/C15H10N2O/c18-14-10-6-2-4-8-12(10)17-15-13(14)9-5-1-3-7-11(9)16-15/h1-8H,(H2,16,17,18)
4.3 InChlKey
SPUSFWLZFOYKLC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=C(N2)NC4=CC=CC=C4C3=O
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
