3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
3.8071 -1.1122 0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6991 1.6391 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5155 -2.5726 0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0119 -2.5812 -0.0214 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 1.4526 -0.3268 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1093 0.8406 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1920 -0.5587 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 0.7573 -0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3481 -0.6441 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 -1.3577 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4235 -1.2176 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3219 1.5538 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6040 -0.4832 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5530 0.9011 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 2.8777 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6219 1.3875 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5225 -1.3841 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7961 0.6538 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7471 -0.7305 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4562 -1.5092 -1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1602 2.0876 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3371 2.6390 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3875 3.1870 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2037 3.4880 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 3.1315 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7223 2.4680 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4990 -2.4656 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7490 1.1702 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6594 -1.2979 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6413 -2.9693 0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6811 -0.6367 -1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8349 -2.2169 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3961 -2.0018 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0839 2.6531 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3735 1.2370 1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4196 2.7447 1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 17 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 14 2 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-2,3-dimethoxy-10-methylacridin-9-one
4.2 InChl
InChI=1S/C16H15NO4/c1-17-10-7-5-4-6-9(10)14(18)13-11(17)8-12(20-2)16(21-3)15(13)19/h4-8,19H,1-3H3
4.3 InChlKey
ATBZZQPALSPNMF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2C(=O)C3=C(C(=C(C=C31)OC)OC)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 |
| 臭草 |
Common Rue |
Ruta graveolens |
7. 相关靶点
8. 相关疾病
