3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
1.9285 2.0709 -0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5461 -2.3983 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6143 2.4118 -0.3042 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4535 -2.8413 0.2055 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6002 0.6217 0.9263 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3484 0.2564 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 -1.1151 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 0.7396 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1599 0.6812 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 -0.6902 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7327 -0.1490 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7840 1.2047 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 -1.6385 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2035 -2.0034 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5062 -1.5177 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 0.3618 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2419 1.5694 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6957 -1.1734 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5447 1.0837 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 -0.2847 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1282 2.8106 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0383 -3.0732 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7953 -0.3686 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1922 1.2791 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0939 2.6411 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8987 -2.2358 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3838 1.7734 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7863 -0.6603 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1979 -3.3011 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7231 3.8162 0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1985 2.9000 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6265 2.3521 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5092 0.9575 0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 29 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 16 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 17 2 0 0 0 0
10 13 1 0 0 0 0
10 18 2 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
19 20 2 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-2-(hydroxymethyl)-1-methoxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O5/c1-21-16-11(7-17)12(18)6-10-13(16)15(20)9-5-3-2-4-8(9)14(10)19/h2-6,17-18H,7H2,1H3
4.3 InChlKey
ASFZQCLAQPBWDN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C2C(=CC(=C1CO)O)C(=O)C3=CC=CC=C3C2=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 |
| 虎刺 |
Indian Damnacanthus |
Damnacanthus indicus |
| 土连翘 |
Tall Hymenodictyon |
Hymenodictyon excelsum |
7. 相关靶点
8. 相关疾病
