3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-2.2288 2.4931 1.3116 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 2.2590 1.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0270 -2.6874 -0.6653 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4956 -2.8326 -0.1029 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1112 1.1437 -2.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6169 1.1652 1.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 0.7144 1.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7447 -1.4886 0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8992 -1.9500 0.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1716 0.9363 -2.6265 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2229 1.2815 0.4943 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0821 0.5147 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4531 0.3972 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1598 -0.8389 0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 2.1738 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3816 -0.9567 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0687 -1.5768 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 1.1775 0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7102 0.9472 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3878 -1.5121 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5403 -1.7408 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4833 0.5064 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 0.1658 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5471 -0.8361 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1945 1.3500 -2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7798 -1.1759 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3202 0.3700 -3.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 1.8907 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1175 2.8042 -0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6197 2.8771 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4899 -2.7931 -0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 2.8635 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 2.4535 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6217 -3.2222 -0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3808 2.0843 1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7817 0.2020 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4315 -0.8620 0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5951 -1.5625 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 -0.6290 -3.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8848 0.8787 -4.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3978 0.2712 -3.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 32 1 0 0 0 0
2 19 1 0 0 0 0
2 33 1 0 0 0 0
3 17 2 0 0 0 0
4 20 1 0 0 0 0
4 34 1 0 0 0 0
5 25 1 0 0 0 0
5 27 1 0 0 0 0
6 22 1 0 0 0 0
6 35 1 0 0 0 0
7 23 1 0 0 0 0
7 36 1 0 0 0 0
8 24 1 0 0 0 0
8 37 1 0 0 0 0
9 26 1 0 0 0 0
9 38 1 0 0 0 0
10 25 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 19 2 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 25 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 2 0 0 0 0
21 26 1 0 0 0 0
21 31 1 0 0 0 0
22 24 1 0 0 0 0
23 26 2 0 0 0 0
27 39 1 0 0 0 0
27 40 1 0 0 0 0
27 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-(1,2,3,4,6,7,8-heptahydroxy-10-oxo-9H-anthracen-9-yl)acetate
4.2 InChl
InChI=1S/C17H14O10/c1-27-7(19)3-4-8-5(2-6(18)12(21)13(8)22)11(20)10-9(4)14(23)16(25)17(26)15(10)24/h2,4,18,21-26H,3H2,1H3
4.3 InChlKey
USQRHPAGZSOQNO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CC1C2=C(C(=C(C=C2C(=O)C3=C1C(=C(C(=C3O)O)O)O)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
7. 相关靶点
8. 相关疾病
