3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
-0.2673 -1.5213 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1323 2.5506 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 -2.7060 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7168 2.3121 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0060 -1.1980 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8377 0.6019 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4287 -2.1316 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3118 0.6862 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1799 0.4457 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3730 -0.7071 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0083 1.3353 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4828 1.4484 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9737 -0.9335 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6157 -1.3440 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4751 0.9700 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 0.8063 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0716 -1.7962 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7880 -0.5872 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5680 0.1030 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5024 2.9428 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3669 -1.2775 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6419 1.3855 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9115 -2.8719 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0212 3.3387 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5252 3.3378 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0206 3.3401 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6294 -2.9624 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8858 2.8106 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7023 -0.5190 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4615 -0.1448 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 -3.0469 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 14 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 18 1 0 0 0 0
5 29 1 0 0 0 0
6 19 1 0 0 0 0
6 30 1 0 0 0 0
7 21 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2,3,5,6-pentahydroxy-8-methylxanthen-9-one
4.2 InChl
InChI=1S/C14H10O7/c1-4-2-5(15)11(18)14-8(4)12(19)9-7(21-14)3-6(16)10(17)13(9)20/h2-3,15-18,20H,1H3
4.3 InChlKey
VHEQMRJNRKEXDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1C(=O)C3=C(O2)C=C(C(=C3O)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
