3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-1.8450 2.7868 -0.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4113 -1.5891 -0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4144 -1.2854 -0.2747 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2104 -0.6026 -0.2698 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7109 0.6383 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8493 -0.7472 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6907 0.9247 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3664 -0.2949 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 -1.3644 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8731 1.4248 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7629 -0.3876 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2737 -2.8408 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4483 2.1127 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0806 0.7413 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 0.8029 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8456 2.0358 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3565 -3.4947 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8430 3.3635 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7047 -2.2239 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6206 -2.2736 -0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1942 -3.0608 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4566 -3.2948 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9651 3.0842 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0222 1.2830 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5782 0.7721 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 2.9491 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4381 -3.3274 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5030 -4.5746 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1930 -3.0893 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7300 4.4461 1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0095 2.9801 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7911 3.1573 1.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3662 -1.5962 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2145 -3.1683 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7833 -2.4388 1.5287 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 11 1 0 0 0 0
2 19 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 20 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 13 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 16 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 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
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-ethyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole
4.2 InChl
InChI=1S/C15H16N2O2/c1-4-10-15-13(12(19-3)8-16-10)9-6-5-7-11(18-2)14(9)17-15/h5-8,17H,4H2,1-3H3
4.3 InChlKey
RSECXOGKRPREIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=NC=C(C2=C1NC3=C2C=CC=C3OC)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] |
| 山楂 |
Chinese Hawthorn Equivalent plant: Crataegus pinna |
Crataegus pinnatifida |
7. 相关靶点
8. 相关疾病
