3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
3.1245 -1.7425 -0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8751 -2.8462 -0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6058 -2.2105 -0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5364 2.9986 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0589 -0.5609 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3576 0.8002 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4270 -0.0124 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1283 1.3488 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3444 -1.0170 -0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 1.8048 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6917 1.2196 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 -1.5029 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7205 0.2774 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7610 -0.4314 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1637 2.2909 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4226 -1.0808 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7898 0.5107 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4918 1.8691 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1418 0.7246 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3376 -2.4401 0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9378 2.2766 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9576 3.3556 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2308 -1.8085 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 0.1943 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2945 2.6007 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2371 1.6485 0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5301 0.9020 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7693 -0.0270 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7256 -3.3175 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2949 -2.1386 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3748 -3.5111 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5311 -2.2546 1.6754 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 12 1 0 0 0 0
2 29 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 6 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
11 13 2 0 0 0 0
11 21 1 0 0 0 0
12 16 2 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 22 1 0 0 0 0
16 23 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-8-methoxy-3-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O4/c1-8-6-10-13(11(17)7-8)16(19)14-9(15(10)18)4-3-5-12(14)20-2/h3-7,17H,1-2H3
4.3 InChlKey
HOGWLZYYLVDAOW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3OC
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
