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
-0.9094 -2.9835 0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0703 2.5748 -0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2505 1.5300 0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0809 -0.0399 0.3269 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3535 -0.6166 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8354 0.6918 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0732 -0.5433 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4196 0.8081 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 0.9786 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 -1.6702 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 2.3645 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1040 -1.5051 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7459 1.2478 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6177 -1.3100 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4351 -1.0807 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7489 0.2760 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0332 2.8938 -1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8080 -3.6159 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2013 2.5394 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6640 2.3789 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0430 3.0421 0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8813 -2.5677 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 -2.0708 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2315 -1.8192 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 0.5718 -0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1235 2.9286 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4447 3.9064 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7600 2.2577 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0378 2.6578 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7947 -3.6831 -1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4218 -4.6279 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1197 -3.0715 -1.7002 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 13 1 0 0 0 0
2 29 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 9 2 0 0 0 0
4 14 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
6 9 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
10 14 2 0 0 0 0
11 17 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 16 2 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 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 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol
4.2 InChl
InChI=1S/C14H14N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h4-7,16-17H,3H2,1-2H3
4.3 InChlKey
BKAUNKSTECWQGT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=NC=C(C2=C1NC3=C2C=CC=C3O)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 |
| 苦树皮 |
Indian Quassiawood Bark |
Picrasma quassioides [Syn. Picrasma ailanthoides] |
7. 相关靶点
8. 相关疾病
