3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-0.2437 1.4767 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7683 -0.8542 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0184 -2.6068 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 3.0206 -0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 -2.7685 -0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9835 1.3439 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4815 1.8981 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1282 -0.5438 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3708 -0.6898 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 0.8423 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3794 0.7048 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 -1.3884 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4027 -1.1166 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1038 1.6630 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5699 -1.4073 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5971 1.3882 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5274 -0.2914 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3787 1.0957 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7971 0.6762 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7832 -0.7187 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8336 -2.2788 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1722 0.5550 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4638 -2.1989 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6129 2.4754 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6896 -1.3151 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8554 3.4187 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 -3.0686 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2729 1.3320 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 -2.7047 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3978 -2.7025 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8941 -2.5519 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2554 -0.0479 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0194 1.2486 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2550 -0.0499 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 12 2 0 0 0 0
4 14 1 0 0 0 0
4 26 1 0 0 0 0
5 15 1 0 0 0 0
5 27 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 18 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 14 2 0 0 0 0
11 16 2 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
17 18 2 0 0 0 0
19 20 2 0 0 0 0
20 25 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5,6-trihydroxy-3,7-dimethoxyxanthen-9-one
4.2 InChl
InChI=1S/C15H12O7/c1-20-6-3-8(16)11-9(4-6)22-15-7(12(11)17)5-10(21-2)13(18)14(15)19/h3-5,16,18-19H,1-2H3
4.3 InChlKey
UBCXIVCXMABZNZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC3=C(C(=C(C=C3C2=O)OC)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
