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
0.0201 -1.4917 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2939 2.5906 0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3648 -2.7517 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8964 2.4296 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7266 -1.3164 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7399 -1.9431 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0929 0.6821 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1106 -0.7124 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4050 0.5197 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2872 1.4072 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 1.3720 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -0.8653 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3326 -1.3879 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5050 0.7268 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6832 1.0841 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5281 -0.6681 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3664 -1.6934 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3529 2.9004 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8026 0.2518 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6448 -1.1344 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4433 1.2770 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2483 -2.7743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 3.3099 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3874 3.2635 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8846 3.3134 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8024 0.6801 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2949 -3.0374 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8524 2.6075 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4436 -0.6593 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5406 -1.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 13 1 0 0 0 0
3 27 1 0 0 0 0
4 15 1 0 0 0 0
4 28 1 0 0 0 0
5 16 1 0 0 0 0
5 29 1 0 0 0 0
6 20 1 0 0 0 0
6 30 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 13 1 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
10 18 1 0 0 0 0
12 17 2 0 0 0 0
13 16 2 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
19 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,6,8-tetrahydroxy-1-methylxanthen-9-one
4.2 InChl
InChI=1S/C14H10O6/c1-5-2-8(17)12(18)14-10(5)13(19)11-7(16)3-6(15)4-9(11)20-14/h2-4,15-18H,1H3
4.3 InChlKey
REMPMEBGVJJOHV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1C(=O)C3=C(C=C(C=C3O2)O)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
