3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-0.7394 -2.9883 0.3282 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0067 2.7136 -0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2292 1.5540 -0.0652 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0379 -0.1504 0.0987 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2839 -0.6086 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1406 -0.4750 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8219 0.6734 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4298 0.8850 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1651 -1.6968 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 0.9014 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2130 -1.3886 0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7384 1.3790 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5270 -0.9095 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7834 0.4542 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5202 -1.3951 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7312 2.2388 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5450 -3.7081 -0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0314 2.5208 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1424 2.5571 -0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0351 -2.4555 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 -1.6108 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8162 0.7931 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2623 -2.1854 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0350 3.0658 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9713 2.8373 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 -3.8563 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1235 -4.6868 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1519 -3.1818 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3642 3.5502 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7999 1.7620 0.0090 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 12 1 0 0 0 0
2 25 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
4 10 2 0 0 0 0
4 15 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 2 0 0 0 0
6 11 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
9 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
16 18 2 0 0 0 0
16 24 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
4. 国际命名与标识
4.1 IUPAC Name
1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indol-8-ol
4.2 InChl
InChI=1S/C14H12N2O2/c1-3-9-14-12(11(18-2)7-15-9)8-5-4-6-10(17)13(8)16-14/h3-7,16-17H,1H2,2H3
4.3 InChlKey
JOHWQLSNGRWJRK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CN=C(C2=C1C3=C(N2)C(=CC=C3)O)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 |
| 苦树皮 |
Indian Quassiawood Bark |
Picrasma quassioides [Syn. Picrasma ailanthoides] |
7. 相关靶点
8. 相关疾病
