3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
-5.3465 1.7025 0.4081 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2471 -0.5171 0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2499 1.6317 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0097 2.5458 -0.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7852 -0.5675 0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0311 1.3203 -0.4373 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6522 0.0647 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1588 -1.1007 -0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0939 -0.0559 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6282 -0.9906 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2379 0.2660 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6730 -1.3640 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 1.4689 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4730 -2.3548 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0178 1.0045 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8551 -2.4827 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0642 -1.5743 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3795 0.7660 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6294 0.4156 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4767 -2.0965 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8915 -0.4913 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 2.4824 -0.9618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4378 -0.6950 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8605 -1.9532 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5321 0.8820 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3963 2.3306 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5762 -0.6373 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 -3.2811 -0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6956 2.0207 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2785 -3.4848 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4891 -2.5726 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0879 -3.1076 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4990 2.1888 -1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0045 3.0917 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0008 3.1123 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4743 -2.8337 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1763 1.2319 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0691 0.9970 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1930 1.8750 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4642 2.3366 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6766 3.3638 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6249 -0.5063 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2980 0.1592 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4612 -1.6143 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 13 2 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 11 2 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 16 1 0 0 0 0
12 17 2 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
20 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2-dimethoxy-12-methyl-[1,3]benzodioxolo[5,6-c]phenanthridin-13-one
4.2 InChl
InChI=1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3
4.3 InChlKey
IHTXRYTWDARUKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=CC3=CC4=C(C=C32)OCO4)C5=C(C1=O)C(=C(C=C5)OC)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 |
| 飞龙掌血 |
AsiaticTodda lia |
Toddalia asiatica |
| 枸杞子 |
fruit of Chinese Wolfberry |
Fructus Lycii |
| 花椒 |
Pricklyash Peel |
Pericarpium Zanthoxyli |
| 两面针 |
Shinyleaf Pricklyash Root |
Radix Zanthoxyli |
| 入地金牛 |
Shinyleaf Pricklyash |
Zanthoxylum nitidum |
| 野花椒皮 |
Flatspine Pricklyash Bark |
Zanthoxylum simulans |
7. 相关靶点
8. 相关疾病
