3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-1.2533 -2.2837 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3341 2.9672 0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7838 -1.9359 -0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8964 -3.4621 0.9882 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2557 -0.1001 -0.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6601 2.0875 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3460 -0.5616 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5840 0.8109 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1628 -0.1298 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4226 -1.4539 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9247 1.2428 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0362 -1.0821 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5426 1.7634 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8988 1.2914 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7312 -0.9709 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9688 0.3988 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4775 -0.6104 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2764 -2.9389 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0014 2.1350 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5476 0.2820 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3099 1.6518 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3341 0.8988 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0894 2.3593 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5534 -1.6801 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5817 -3.2460 -1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2303 -3.4097 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8428 3.2074 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5711 -0.0831 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1447 2.3446 0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9792 -2.4735 -0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 -4.4261 0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1729 0.2473 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 17 1 0 0 0 0
3 30 1 0 0 0 0
4 18 1 0 0 0 0
4 31 1 0 0 0 0
5 22 1 0 0 0 0
5 32 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 2 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
15 24 1 0 0 0 0
16 22 1 0 0 0 0
17 20 2 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-4-(hydroxymethyl)-9,10-dioxoanthracene-2-carboxylic acid
4.2 InChl
InChI=1S/C16H10O6/c17-6-8-4-7(16(21)22)5-10-12(8)15(20)13-9(14(10)19)2-1-3-11(13)18/h1-5,17-18H,6H2,(H,21,22)
4.3 InChlKey
WTWLZOMESWQFCA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C=C3C2=O)C(=O)O)CO
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
