3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 0 0 0 0 0 0999 V2000
4.4041 3.7764 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 -3.0190 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6755 2.3881 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9713 -0.6521 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 0.3538 0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3984 -2.0418 -0.0089 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2373 -0.3040 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0638 -1.6746 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5226 0.2304 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 -1.9147 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3351 -0.4238 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5925 -0.6990 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 -2.5211 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7818 1.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8237 0.8827 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8890 -0.1940 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2222 -1.5000 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0913 2.0852 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1451 1.1800 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1993 1.1131 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5978 -1.2696 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0864 0.0369 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0929 2.5517 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1135 1.1395 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0337 -3.5987 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9563 2.3245 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 1.7418 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7351 -0.8792 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9431 -2.5424 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 1.5249 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2892 -2.1072 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1657 0.1440 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5321 2.1554 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5580 2.1288 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2941 3.6279 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 10 2 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
6 12 2 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 16 1 0 0 0 0
13 25 1 0 0 0 0
14 18 2 0 0 0 0
14 26 1 0 0 0 0
15 20 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 21 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
19 30 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-chloro-2-(3-methoxyphenyl)-1H-pyrazolo[4,3-c]quinolin-3-one
4.2 InChl
InChI=1S/C17H12ClN3O2/c1-23-12-4-2-3-11(8-12)21-17(22)14-9-19-15-6-5-10(18)7-13(15)16(14)20-21/h2-9,20H,1H3
4.3 InChlKey
PAQDEKQVYZRUSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1)N2C(=O)C3=CN=C4C=CC(=CC4=C3N2)Cl
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
