3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 31 0 0 0 0 0 0 0999 V2000
2.5290 -1.7880 0.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0140 -2.3309 0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2555 2.8440 -0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4592 0.1359 0.1823 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7973 -0.1044 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4582 1.2460 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6716 -0.7264 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0106 0.6240 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2553 -1.1399 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 1.6595 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -0.4833 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4654 2.2176 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1439 0.4882 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6788 -1.6980 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3568 1.0029 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8056 1.8357 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0190 -1.3161 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3573 0.0314 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7471 -2.4981 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2277 3.2747 -0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4430 -2.7555 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6466 2.0469 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5818 2.5955 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7999 -2.0704 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4015 0.3258 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5169 -0.8242 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6906 -2.1838 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9277 -2.3447 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8123 -3.5645 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 9 2 0 0 0 0
3 10 2 0 0 0 0
4 13 1 0 0 0 0
4 26 1 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 10 1 0 0 0 0
8 15 2 0 0 0 0
11 13 2 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
17 18 2 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-1-methoxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C15H10O4/c1-19-15-11(16)7-6-10-12(15)14(18)9-5-3-2-4-8(9)13(10)17/h2-7,16H,1H3
4.3 InChlKey
VRGZEPNGEFBVIZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC2=C1C(=O)C3=CC=CC=C3C2=O)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 |
| 巴戟天 |
Morindae Officilis Radix |
- |
| 虎刺 |
Indian Damnacanthus |
Damnacanthus indicus |
7. 相关靶点
8. 相关疾病
