3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
0.1286 3.0569 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0984 1.6661 0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2592 1.6714 0.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2201 -0.4487 -0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7828 -0.5081 0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0316 1.0730 0.6498 N 0 0 1 0 0 0 0 0 0 0 0 0
1.2519 1.4097 0.0098 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6584 -0.1189 0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1822 0.2141 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1608 -1.2322 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 -1.0866 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0836 -0.2064 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0100 1.9558 -1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5717 0.4078 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6741 -1.4450 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1414 1.3353 2.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4647 -2.4242 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5291 -2.1719 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 -2.5318 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9488 0.8882 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4331 -0.6842 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0712 -1.5821 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9121 -1.9722 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 0.7159 0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8614 -0.4885 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4666 0.9247 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9581 2.0484 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3954 -0.4666 1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 2.2166 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5668 1.2127 -2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9426 2.3007 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5247 0.6737 2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1580 1.1970 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 2.3710 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1127 -3.2996 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 -3.1980 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2871 -3.4820 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5631 1.8680 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5285 -2.5237 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5758 -2.8330 -0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7019 2.7373 -0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0160 1.4108 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0871 0.9427 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0035 1.9314 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7841 3.1083 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7575 1.4852 -1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4678 -0.3029 1.2039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2497 -1.4166 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9885 0.3572 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 41 1 0 0 0 0
2 14 1 0 0 0 0
2 27 1 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 21 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 29 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 20 2 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 21 2 0 0 0 0
15 19 1 0 0 0 0
15 22 2 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 2 0 0 0 0
17 35 1 0 0 0 0
18 23 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
24 25 2 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1,2-dimethoxy-12-methyl-13H-[1,3]benzodioxolo[5,6-c]phenanthridin-13-yl)methanol
4.2 InChl
InChI=1S/C22H21NO5/c1-23-16(10-24)20-13(6-7-17(25-2)22(20)26-3)14-5-4-12-8-18-19(28-11-27-18)9-15(12)21(14)23/h4-9,16,24H,10-11H2,1-3H3
4.3 InChlKey
GKBDCSXIKLSKMH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(C2=C(C=CC(=C2OC)OC)C3=C1C4=CC5=C(C=C4C=C3)OCO5)CO
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 |
| 博落回 |
Pink Plumepoppy |
Macleaya cordata |
| 入地金牛 |
Shinyleaf Pricklyash |
Zanthoxylum nitidum |
7. 相关靶点
8. 相关疾病
