3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-2.6412 -1.5353 -1.6327 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4613 -1.6123 -0.0551 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8750 0.8926 -1.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 0.4170 1.1414 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1367 2.8899 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0786 2.7447 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0530 1.6907 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9756 1.6022 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8286 0.6497 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 -0.4246 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 1.6593 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5758 -0.5335 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0241 1.8016 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7318 -0.4685 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4799 -0.6380 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8337 0.7127 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9648 0.5594 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7645 -2.2836 -1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3768 -1.6553 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2242 -1.8761 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0982 -2.8815 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0204 -2.9916 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1240 1.2805 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7977 3.0684 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7026 3.7867 0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2715 2.6214 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6503 3.6814 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0179 0.6711 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2630 2.4827 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2122 2.7705 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7845 0.5207 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4036 -3.2506 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4686 -2.4607 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2220 -1.5958 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3850 -1.9885 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 -3.7467 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7952 -3.9447 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8680 1.3114 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4548 0.5617 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0464 2.2786 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 8 2 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
10 14 2 0 0 0 0
11 17 2 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 16 2 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
15 20 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(1,3-benzodioxol-5-yl)ethyl]-4-methoxyquinoline
4.2 InChl
InChI=1S/C19H17NO3/c1-21-18-11-14(20-16-5-3-2-4-15(16)18)8-6-13-7-9-17-19(10-13)23-12-22-17/h2-5,7,9-11H,6,8,12H2,1H3
4.3 InChlKey
RIXOVHWIYRZQDC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=NC2=CC=CC=C21)CCC3=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 |
| 颠茄 |
Common Atropa |
Atropa belladonna |
| 谷壳 |
Coca Shrub |
Erythroxylum coca |
| 莨菪子 |
Black Henbane Seed |
Hyoscyamus niger |
| 毛曼陀罗叶 |
Hairy Datura Leaf |
Datura innoxia |
| 偶曼陀罗根 |
Jimsonweed Root |
Datura stramonium |
| 泡囊草 |
Common Physochlaina |
Physochlaina physaloides |
| 赛莨菪 |
Common Anisodus |
Anisodus luridus |
| 三分三 |
Anisodus Acutangulus C. Y. Wu Et C .Chen Ex C. Che |
- |
| 藏茄 |
Tangut Anisodus |
Anisodus tanguticus [Syn. Scopolia tangutica ] |
7. 相关靶点
8. 相关疾病
