3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-3.4269 -1.8469 0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 2.3067 -0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 1.3561 -0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6662 -1.3597 0.2909 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0449 -1.7924 0.2835 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0712 0.3940 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0202 -0.9895 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3404 0.9754 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4635 0.1526 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2364 -1.1893 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0925 1.1692 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2903 -1.5397 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 0.5888 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 -0.7680 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 0.3127 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4075 -0.9298 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2198 3.0789 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 1.9741 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2713 -1.8933 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0322 2.2338 -0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3914 -2.6024 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4336 1.2115 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4180 -1.3078 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1655 2.6551 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2615 3.1786 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7789 4.0798 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8651 2.5453 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 1.2181 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2307 2.6603 1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6456 -2.6824 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2371 -2.3244 -0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4397 -1.1036 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
13 14 2 0 0 0 0
15 16 2 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,6,7-trimethoxyfuro[2,3-b]quinoline
4.2 InChl
InChI=1S/C14H13NO4/c1-16-11-6-9-10(7-12(11)17-2)15-14-8(4-5-19-14)13(9)18-3/h4-7H,1-3H3
4.3 InChlKey
JBRXRVFXQIKPEA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C(=C3C=COC3=N2)OC)OC
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 |
| 臭山羊 |
Japanese Orixa |
Orixa japonica |
| 枸杞子 |
fruit of Chinese Wolfberry |
Fructus Lycii |
| 花椒 |
Pricklyash Peel |
Pericarpium Zanthoxyli |
7. 相关靶点
8. 相关疾病
