3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-0.0719 2.6192 0.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4896 2.3945 0.2019 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6883 -2.6870 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6428 0.7224 0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 -2.4617 -0.1147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8413 -3.0835 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9810 0.5026 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5447 0.8119 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7131 -0.5739 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8126 -0.8831 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1915 1.4008 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5406 -1.4721 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2691 1.0481 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6643 1.6522 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0012 -1.1194 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9323 -1.7234 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9460 1.1045 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3821 0.2072 0.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1141 -0.2784 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 -1.1756 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1384 2.0002 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2878 0.9946 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5491 2.7331 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1127 -0.7071 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0903 -1.8198 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4492 2.2393 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9188 2.9340 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9792 1.5285 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 2.8839 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 -2.9591 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 -3.4719 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2761 1.4119 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7163 1.7257 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4134 0.0728 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 13 1 0 0 0 0
2 29 1 0 0 0 0
3 12 2 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 15 1 0 0 0 0
5 30 1 0 0 0 0
6 16 1 0 0 0 0
6 31 1 0 0 0 0
7 10 2 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 12 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
13 18 2 0 0 0 0
14 17 2 0 0 0 0
14 23 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4,5-trihydroxy-2-methoxy-7-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O6/c1-6-3-7-11(8(17)4-6)16(21)12-9(18)5-10(22-2)15(20)13(12)14(7)19/h3-5,17-18,20H,1-2H3
4.3 InChlKey
GLLRIXZGBQOFLM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C(=C(C=C3O)OC)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
