3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-2.1334 2.0612 -0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2234 0.3708 0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3664 -3.3902 0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1316 -2.9614 -0.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9708 2.7449 -0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5922 1.0498 -0.2276 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5477 0.2275 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3910 -1.1709 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9104 0.5577 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1291 -0.8324 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9692 -1.7499 -0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8592 0.7245 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 -2.0329 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0456 1.3834 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 2.4795 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9583 -0.1312 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4176 -1.3737 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7741 -1.5082 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3330 0.8481 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5191 -0.5286 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7440 2.6825 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9300 0.5497 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1668 2.9044 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3039 3.0572 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4496 2.6724 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5785 -2.4476 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 -2.1710 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1972 1.5055 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5193 -0.9421 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4346 -3.6540 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5137 3.0558 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2998 3.6752 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5803 2.1239 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8146 2.8143 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9065 0.9851 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0842 -0.4135 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3900 1.2320 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 11 2 0 0 0 0
5 14 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 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
12 16 2 0 0 0 0
13 18 2 0 0 0 0
14 19 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
17 20 2 0 0 0 0
17 26 1 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5-dihydroxy-3,4-dimethoxy-10-methylacridin-9-one
4.2 InChl
InChI=1S/C16H15NO5/c1-17-13-8(5-4-6-9(13)18)15(20)12-10(19)7-11(21-2)16(22-3)14(12)17/h4-7,18-19H,1-3H3
4.3 InChlKey
UTEAJHNFBCLZHN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=CC=C2O)C(=O)C3=C1C(=C(C=C3O)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 |
| 东风橘根 |
Boxleaf Atalantia Root |
Atalantia buxifolia [Syn. Severinia buxifolia ] |
7. 相关靶点
8. 相关疾病
