3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-3.4446 -1.7772 -0.3101 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9448 -2.3617 -0.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3755 2.7984 0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8786 2.2126 0.3094 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7754 0.2675 0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0533 -2.3895 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 -0.1218 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3327 1.2227 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1236 0.5583 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7638 -0.7862 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6572 -1.1755 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0884 1.6119 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 -0.4774 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0274 0.5113 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4741 0.9139 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3236 2.2118 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7547 -1.7752 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6684 1.8530 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4582 -0.0748 0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0994 -1.4165 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4748 0.1561 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 -2.4802 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4666 0.5185 -0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0714 3.2652 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 -2.8275 -0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4254 2.6329 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8547 -0.1733 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0739 1.0148 -0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6399 -0.6342 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1202 2.8148 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9493 -2.2626 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6805 -3.5522 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6957 -2.2247 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9233 -1.9723 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5096 0.7451 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0317 1.3793 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4400 -0.3613 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 15 1 0 0 0 0
4 30 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
6 20 1 0 0 0 0
6 34 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 17 2 0 0 0 0
13 14 2 0 0 0 0
14 18 1 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 24 1 0 0 0 0
17 20 1 0 0 0 0
17 25 1 0 0 0 0
18 26 1 0 0 0 0
19 20 2 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-dihydroxy-2,5-dimethoxy-6-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C17H14O6/c1-7-4-5-8-12(16(7)22-2)14(20)9-6-10(18)17(23-3)15(21)11(9)13(8)19/h4-6,18,21H,1-3H3
4.3 InChlKey
VWFDBJAEKUQNOC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C(=O)C3=C(C(=C(C=C3C2=O)O)OC)O)OC
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
