3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
2.7487 -2.3890 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2048 -2.7397 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6508 2.5351 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3325 2.1023 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 2.1830 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2663 0.4050 0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1513 -0.5727 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9128 0.8032 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5959 0.3684 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3574 -1.0075 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0248 -1.5283 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4695 1.3240 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4661 -1.0535 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 -0.1580 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9892 1.6984 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2978 1.2150 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9108 0.8491 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4337 -1.9028 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9805 -0.0464 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7425 -1.4195 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9428 -0.6662 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8167 2.7719 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2765 -2.9780 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5679 -2.1266 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2218 -0.9892 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0550 -1.5119 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6641 0.0886 -0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 -2.9173 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9766 3.0073 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3886 2.7134 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8707 -0.3570 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 28 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 16 1 0 0 0 0
4 29 1 0 0 0 0
5 17 1 0 0 0 0
5 30 1 0 0 0 0
6 19 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,5,6-tetrahydroxy-2-methylanthracene-9,10-dione
4.2 InChl
InChI=1S/C15H10O6/c1-5-9(17)4-7-11(12(5)18)13(19)6-2-3-8(16)15(21)10(6)14(7)20/h2-4,16-18,21H,1H3
4.3 InChlKey
JCZGUFVZKUDRMM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C(=C(C=C3)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 红芽大戟 |
Red Knoxia |
Knoxia valerianoides |
7. 相关靶点
8. 相关疾病
