3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 41 0 0 0 0 0 0 0999 V2000
-4.8713 -1.9571 -0.1056 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8590 0.2320 0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3649 -1.9302 -0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0910 0.1978 -0.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2382 -1.3697 -0.1568 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7175 -0.0163 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5058 1.0131 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3101 -0.1444 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3240 1.2706 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9347 0.8557 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 -0.4430 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 2.2703 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5680 -1.1451 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5141 2.3983 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9373 -0.9687 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 1.4111 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4997 0.2758 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5792 -1.5001 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8734 1.9185 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8577 -0.6645 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7460 0.4036 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2537 1.6963 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0888 -1.1882 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6275 -2.6158 0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4474 3.1903 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1695 -2.1530 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 3.3939 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1919 2.3878 0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9069 -2.5319 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5467 2.9521 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9278 2.5474 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6542 -1.5157 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6876 -1.3846 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5453 1.0561 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9480 -3.6331 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 -2.6728 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4324 -2.1197 1.4988 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 20 1 0 0 0 0
3 24 1 0 0 0 0
4 21 1 0 0 0 0
4 34 1 0 0 0 0
5 8 2 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
9 14 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
11 18 2 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
18 29 1 0 0 0 0
19 22 2 0 0 0 0
19 30 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 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
4. 国际命名与标识
4.1 IUPAC Name
1-methoxy-[1,3]benzodioxolo[5,6-c]phenanthridin-2-ol
4.2 InChl
InChI=1S/C19H13NO4/c1-22-19-14-8-20-18-12(11(14)4-5-15(19)21)3-2-10-6-16-17(7-13(10)18)24-9-23-16/h2-8,21H,9H2,1H3
4.3 InChlKey
GJJFWGQGJJGJEO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC2=C3C=CC4=CC5=C(C=C4C3=NC=C21)OCO5)O
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
