3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
0.0325 -2.9232 0.2363 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0182 1.7362 0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8429 -0.5814 0.3309 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0567 -0.4922 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8367 0.6637 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3113 -0.0812 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3256 1.3136 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2226 0.6192 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 -1.7358 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 1.8349 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 -0.7699 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5087 2.0563 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0903 -1.7046 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7329 -0.0410 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7144 1.3513 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4981 2.2728 -1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2150 -3.5186 -1.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2703 2.7047 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5690 2.6609 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9849 1.6304 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5782 -1.8549 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4952 3.1407 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6605 -2.6277 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 -0.5685 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6511 1.8989 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0530 1.4797 -1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1392 3.1583 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6238 2.5211 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 -4.4084 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7278 -3.8216 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7523 -2.8284 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 18 1 0 0 0 0
3 8 2 0 0 0 0
3 13 1 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
9 13 2 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 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]indole
4.2 InChl
InChI=1S/C14H14N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h4-8,16H,3H2,1-2H3
4.3 InChlKey
LWWRUTVIAQDHRE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=NC=C(C2=C1NC3=CC=CC=C32)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] |
| 栾树 |
Paniculate Goldraintree Root-bark |
Koelreuteria paniculata |
7. 相关靶点
8. 相关疾病
