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
2.8822 1.6453 -0.2494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4280 2.4190 -0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2936 -2.6269 0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7574 -1.8473 0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6245 -0.4511 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 0.1284 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5368 -1.1855 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8637 -0.3369 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4001 0.9769 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0490 1.2576 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9122 -1.4661 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3764 0.3810 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 -2.2468 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2397 -0.5895 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3122 2.0383 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2820 -0.6796 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 -1.9907 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1452 0.4712 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6825 1.7822 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1590 2.3207 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 -3.2784 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9787 3.0699 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5215 -2.8196 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2148 0.2831 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3896 2.6062 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0504 -2.5094 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7720 0.5007 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0650 1.9137 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3239 2.2402 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3273 3.3780 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 14 1 0 0 0 0
4 26 1 0 0 0 0
5 16 1 0 0 0 0
5 27 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 21 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
16 17 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5-dihydroxy-1-methoxyanthracene-9,10-dione
4.2 InChl
InChI=1S/C15H10O5/c1-20-15-10(17)6-5-8-12(15)14(19)7-3-2-4-9(16)11(7)13(8)18/h2-6,16-17H,1H3
4.3 InChlKey
PIYPSEKICNYSKT-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC2=C1C(=O)C3=C(C2=O)C(=CC=C3)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
7. 相关靶点
8. 相关疾病
