3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-0.3944 2.2787 0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3676 -3.0511 -0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9474 2.3605 0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4997 -1.7501 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2728 3.0623 -1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8936 0.3128 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8985 -1.0799 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6517 0.3084 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6469 -1.0843 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1044 1.0113 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3817 1.0580 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3715 -1.8294 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1140 -1.7742 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 0.3156 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8672 1.0027 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3183 -1.0741 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8575 -1.7827 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 2.4996 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0714 0.3028 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0666 -1.0869 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1307 -2.8585 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 0.8443 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8806 -2.8662 -0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4634 2.9919 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1554 2.7557 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0192 0.8347 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0055 -1.6296 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0643 2.7549 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3177 -2.7027 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3953 4.0209 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 15 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 18 1 0 0 0 0
5 30 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 18 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
14 16 2 0 0 0 0
14 22 1 0 0 0 0
15 19 2 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,8-dihydroxy-1-(hydroxymethyl)anthracene-9,10-dione
4.2 InChl
InChI=1S/C15H10O5/c16-6-7-4-8(17)5-10-12(7)15(20)13-9(14(10)19)2-1-3-11(13)18/h1-5,16-18H,6H2
4.3 InChlKey
FVKAMXQJMZSFNK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)O)CO
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
7. 相关靶点
8. 相关疾病
