3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-0.7879 -1.6739 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9740 1.1168 0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 -1.6291 -0.1895 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6331 2.5077 0.2918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9871 2.3860 0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7674 0.7073 0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3733 0.4603 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3598 -0.9249 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1276 0.3545 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 1.1744 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 -1.0246 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5836 1.1540 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5665 -1.6229 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7858 0.4512 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7776 -0.9346 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3928 0.9436 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1382 -1.8220 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5306 0.1418 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4039 -1.2382 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5370 1.5791 -1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5033 -2.1064 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5638 -2.7029 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4988 2.0181 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0508 -2.8980 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2886 -1.8650 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5616 2.7818 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8464 2.2520 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7913 0.7339 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4532 2.1295 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 -2.6308 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 -2.8076 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7273 -1.2728 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6698 1.6687 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 26 1 0 0 0 0
5 10 2 0 0 0 0
6 18 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
16 18 2 0 0 0 0
16 23 1 0 0 0 0
17 19 2 0 0 0 0
17 24 1 0 0 0 0
18 19 1 0 0 0 0
19 25 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,7-dihydroxy-2,3-dimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C15H12O6/c1-19-11-6-10-12(14(18)15(11)20-2)13(17)8-5-7(16)3-4-9(8)21-10/h3-6,16,18H,1-2H3
4.3 InChlKey
BLXIZCDWQXDWQF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)OC3=C(C2=O)C=C(C=C3)O)O)OC
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
