3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 37 0 0 0 0 0 0 0999 V2000
-4.2754 0.1294 -1.7032 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2873 0.1610 0.4838 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 -2.8944 -0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0401 0.8612 0.1237 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2440 -0.2880 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4524 0.7263 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 -0.1717 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0317 -0.5590 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 -1.5446 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9894 -0.0801 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1677 -1.7610 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3547 0.0285 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7916 -0.1534 1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5071 2.2235 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9326 0.0467 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 1.8234 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1770 -0.0427 1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4177 -0.7365 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7178 1.6482 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2580 0.3707 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4976 0.2124 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 -2.4241 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5523 -0.0910 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1760 -0.2236 2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9059 2.7407 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7567 2.7940 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5819 2.2637 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9727 2.8464 0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6361 -0.0273 2.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8568 -1.7283 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3710 2.5159 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1482 -0.6210 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0014 1.1541 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3316 0.2377 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 1 0 0 0 0
6 16 2 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 11 1 0 0 0 0
8 18 2 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
12 15 2 0 0 0 0
13 17 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 34 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,3-benzodioxol-5-yl)-1-methylquinolin-4-one
4.2 InChl
InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3
4.3 InChlKey
COBBNRKBTCBWQP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C(=O)C=C1C3=CC4=C(C=C3)OCO4
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 臭草 |
Common Rue |
Ruta graveolens |
| 旱芹 |
Wildcelery |
Apium graveolens |
| 三七 |
Sanchi |
Radix Notoginseng |
| 吴茱萸 |
Medicil Evodia Fruit |
Fructus Evodiae |
7. 相关靶点
8. 相关疾病
