3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-0.4026 -1.2798 -0.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3150 -1.7534 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4879 2.6285 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1414 2.8037 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7942 -2.5282 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1487 -1.0811 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9918 0.7251 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5052 0.8993 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8223 -0.6592 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5295 -0.4951 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 1.5831 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2727 1.2835 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9428 -1.4924 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7550 -1.1646 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6960 1.6304 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2240 -0.9395 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3882 0.4458 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9469 -0.4390 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 0.9558 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5949 -1.1229 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8197 -2.5727 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6936 2.7167 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3589 0.9312 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8396 1.5305 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6446 3.1068 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7258 -2.8092 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8616 -0.4196 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3469 -1.9189 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7519 -0.5336 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7559 -0.5346 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 11 2 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 18 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 13 2 0 0 0 0
10 14 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
15 22 1 0 0 0 0
16 17 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
19 24 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5,6-trihydroxy-3-methoxyxanthen-9-one
4.2 InChl
InChI=1S/C14H10O6/c1-19-6-4-9(16)11-10(5-6)20-14-7(12(11)17)2-3-8(15)13(14)18/h2-5,15-16,18H,1H3
4.3 InChlKey
JHOYIGDPCIBYKV-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC3=C(C2=O)C=CC(=C3O)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
