3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 44 0 0 0 0 0 0 0999 V2000
-5.1444 -1.9437 0.1889 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1278 0.2488 0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0931 -1.9528 0.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8238 0.1668 -0.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0330 -1.3766 0.1075 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2395 1.0043 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9862 -0.0160 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5789 -0.1496 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6683 0.8413 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5902 1.2728 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2006 -0.4590 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3924 2.2635 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8391 -1.1412 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7779 2.3970 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2083 -0.9594 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9894 1.4188 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7682 0.2870 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6092 1.8999 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5884 -0.6859 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3079 -1.5121 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4791 0.3782 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9893 1.6722 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3605 -1.1702 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -2.6490 -1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4762 0.1646 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 3.1808 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4426 -2.1503 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 3.3939 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 2.3972 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2847 2.9343 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6338 -2.5447 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6707 2.5157 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9364 -1.3618 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9501 -1.4977 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6406 -3.6665 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1148 -2.1620 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4075 -2.7043 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5404 -0.0266 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0723 -0.6260 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3657 1.1377 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 25 1 0 0 0 0
5 8 2 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 19 1 0 0 0 0
11 20 2 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 29 1 0 0 0 0
18 22 2 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2-dimethoxy-[1,3]benzodioxolo[5,6-c]phenanthridine
4.2 InChl
InChI=1S/C20H15NO4/c1-22-16-6-5-12-13-4-3-11-7-17-18(25-10-24-17)8-14(11)19(13)21-9-15(12)20(16)23-2/h3-9H,10H2,1-2H3
4.3 InChlKey
JGUNQXPMULKFNY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=CN=C3C(=C2C=C1)C=CC4=CC5=C(C=C43)OCO5)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 |
| 两面针 |
Shinyleaf Pricklyash Root |
Radix Zanthoxyli |
| 竹叶椒 |
Bambooleaf Pricklyash |
Zanthoxylum planispinum |
7. 相关靶点
8. 相关疾病
