3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
2.2529 2.3687 -0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8352 2.0177 -0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0831 -3.2093 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6154 -3.0980 0.3007 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6570 1.1520 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0460 0.4822 0.0685 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1966 0.8043 -0.4417 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 0.2439 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3880 0.0732 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2147 -1.1461 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3220 -1.3213 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 -1.9886 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2716 1.0012 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6654 0.6605 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4651 -1.7555 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2964 2.2141 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4745 -2.0966 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5213 0.3983 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8182 -0.1082 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6183 -0.9788 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 -1.4854 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8199 3.0610 0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8387 2.7107 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 2.4965 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2822 2.8845 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1538 2.4227 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4156 -3.1724 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5870 -1.4509 0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6151 -2.0863 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7544 -3.5362 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4222 0.5680 0.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9461 1.4257 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8204 3.4226 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8468 2.4556 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1942 3.9364 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0252 2.3751 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7965 2.5704 1.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7083 3.7777 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 12 2 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 18 1 0 0 0 0
5 31 1 0 0 0 0
6 19 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
13 18 2 0 0 0 0
14 19 2 0 0 0 0
15 20 2 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 21 2 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 28 1 0 0 0 0
21 29 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 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,6-trihydroxy-4,5-dimethoxy-10-methylacridin-9-one
4.2 InChl
InChI=1S/C16H15NO6/c1-17-12-7(4-5-8(18)15(12)22-2)14(21)11-9(19)6-10(20)16(23-3)13(11)17/h4-6,18-20H,1-3H3
4.3 InChlKey
KUASSSAVQTUJGE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=CC(=C2OC)O)C(=O)C3=C1C(=C(C=C3O)O)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 |
| 东风橘根 |
Boxleaf Atalantia Root |
Atalantia buxifolia [Syn. Severinia buxifolia ] |
7. 相关靶点
8. 相关疾病
