3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-0.5491 -2.7044 -0.1842 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3698 3.2321 -0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0368 -1.4112 -0.1672 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6599 1.1812 -0.2334 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1070 0.8148 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4295 0.2693 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7832 -0.2583 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3069 -1.1208 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4162 2.1172 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1597 -0.0759 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 0.8324 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4129 -1.9781 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7999 2.2245 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8380 -0.0122 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6831 -1.3965 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0881 -1.1853 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7608 -3.1543 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7073 3.7588 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3234 -1.1332 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 1.9089 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2969 -3.0567 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2774 3.2002 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8356 0.4182 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5624 -2.0350 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 -2.1087 -0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3607 -2.4455 1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1986 -3.3252 1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2985 -4.1054 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 4.5882 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 2.9982 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1888 4.1375 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9735 -1.9996 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7240 -0.2485 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 17 1 0 0 0 0
2 9 1 0 0 0 0
2 18 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 10 2 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
16 19 2 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethenyl-4,9-dimethoxypyrido[3,4-b]indole
4.2 InChl
InChI=1S/C15H14N2O2/c1-4-11-15-14(13(18-2)9-16-11)10-7-5-6-8-12(10)17(15)19-3/h4-9H,1H2,2-3H3
4.3 InChlKey
IOKBUNVDGRBBPU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CN=C(C2=C1C3=CC=CC=C3N2OC)C=C
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 |
| 苦楝皮 |
Meliae Cortex |
- |
| 苦树皮 |
Indian Quassiawood Bark |
Picrasma quassioides [Syn. Picrasma ailanthoides] |
| 辽细辛 |
Manchurian Wildginger |
Asarum heterotropoides var. mandshuricum |
| 桑枝 |
Mulberry Twig |
Ramulus Mori |
| 细辛 |
all-grass Manchurian wildginger |
Herba Asari |
7. 相关靶点
8. 相关疾病
