3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
-1.3328 -3.0638 0.8017 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8349 -1.9355 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -1.9526 1.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8137 -2.0335 -1.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5525 0.0141 0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2605 1.4362 0.3327 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0903 2.2722 -0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5879 2.0318 -0.3597 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2213 1.4824 0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9033 0.5474 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8961 -0.4161 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7301 0.1872 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6077 -0.7614 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0687 2.7990 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 2.5701 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2357 0.1267 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2486 -1.7710 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0806 -0.0753 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 2.3313 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5707 -1.2228 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9452 1.0197 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5783 -2.1690 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6306 -1.4171 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 1.6874 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 1.9836 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8472 3.3377 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1322 2.4227 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6256 2.4106 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 3.8615 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1567 2.7282 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7000 3.5835 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0214 0.8541 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1392 3.1692 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6051 -1.5336 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0183 0.8724 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8795 -3.2101 0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3088 -2.8571 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 13 2 0 0 0 0
3 23 1 0 0 0 0
3 37 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
16 32 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,6aR)-1-chloro-5-methyl-11-oxo-6,6a-dihydro-5H-isoindolo[2,1-a]quinoline-10-carboxylic acid
4.2 InChl
InChI=1S/C18H14ClNO3/c1-9-8-14-11-5-2-6-12(18(22)23)15(11)17(21)20(14)16-10(9)4-3-7-13(16)19/h2-7,9,14H,8H2,1H3,(H,22,23)/t9-,14+/m0/s1
4.3 InChlKey
RGOIRMSFDXYJFH-LKFCYVNXSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H]2C3=C(C(=CC=C3)C(=O)O)C(=O)N2C4=C1C=CC=C4Cl
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
