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
2.4664 2.1195 0.2603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0756 2.4825 0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0328 -2.3688 -0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 -2.7704 -0.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5500 -0.6432 -0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8625 0.3160 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6189 -1.0552 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6441 0.7626 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 -0.6087 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 0.7888 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2601 1.2750 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 -1.5677 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2452 -0.1100 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6918 -1.9536 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0021 -1.4782 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 -1.0814 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7169 1.6610 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 0.3901 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2702 -0.1827 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0272 1.1856 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 2.8388 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5136 -3.0232 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4065 -2.1467 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5558 2.7327 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3232 -0.3436 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0214 0.6071 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7391 1.2946 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8553 1.8885 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6733 -3.2697 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 2.6465 -1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5464 3.9070 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8569 2.5739 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5342 -1.6132 -0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 11 2 0 0 0 0
3 15 1 0 0 0 0
3 29 1 0 0 0 0
4 12 2 0 0 0 0
5 19 1 0 0 0 0
5 33 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 14 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
16 19 2 0 0 0 0
16 23 1 0 0 0 0
17 20 2 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
18 27 1 0 0 0 0
19 20 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
3,6-dihydroxy-1-methoxy-2-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O5/c1-7-12(18)6-11-13(16(7)21-2)15(20)9-4-3-8(17)5-10(9)14(11)19/h3-6,17-18H,1-2H3
4.3 InChlKey
FDRWSVGPMGRFGX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1OC)C(=O)C3=C(C2=O)C=C(C=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
