3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-0.0365 1.5455 -1.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0665 -2.8898 -1.5057 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5974 -3.2588 -1.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4448 -3.3746 -1.1486 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8610 -0.0756 1.5325 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8508 -0.2980 1.5344 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1214 5.2717 0.7309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0623 2.5638 -3.1312 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0078 0.3630 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 -0.3814 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2605 -0.4396 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3088 -1.5116 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 -1.5700 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 1.6725 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0475 -2.0587 -0.6068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4913 0.0904 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4916 -0.0239 1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5200 -2.1487 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4181 -2.2622 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6976 -0.5475 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6675 -0.7166 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0652 2.8724 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7117 -1.6637 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6306 -1.8324 0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0937 4.0535 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 2.6503 -1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0929 3.9698 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0118 0.5449 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4877 0.9673 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5281 0.8523 1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0668 2.9780 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6528 -2.1594 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5481 -2.3708 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1140 4.8492 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7112 -3.5699 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5453 -3.6446 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6661 0.7022 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6913 0.4879 2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1385 5.9737 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 26 1 0 0 0 0
2 15 2 0 0 0 0
3 18 1 0 0 0 0
3 35 1 0 0 0 0
4 19 1 0 0 0 0
4 36 1 0 0 0 0
5 20 1 0 0 0 0
5 37 1 0 0 0 0
6 21 1 0 0 0 0
6 38 1 0 0 0 0
7 25 1 0 0 0 0
7 39 1 0 0 0 0
8 26 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 22 2 0 0 0 0
16 20 2 0 0 0 0
16 29 1 0 0 0 0
17 21 2 0 0 0 0
17 30 1 0 0 0 0
18 23 2 0 0 0 0
19 24 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 31 1 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
27 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-6-(2,4,5,7-tetrahydroxy-10-oxo-9H-anthracen-9-yl)pyran-2-one
4.2 InChl
InChI=1S/C19H12O8/c20-7-1-10-16(14-5-9(22)6-15(25)27-14)11-2-8(21)4-13(24)18(11)19(26)17(10)12(23)3-7/h1-6,16,20-24H
4.3 InChlKey
WVHLPZDGFGVNJI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C=C(C2=C1C(C3=C(C2=O)C(=CC(=C3)O)O)C4=CC(=CC(=O)O4)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
