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
-0.3254 -1.5434 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9870 -2.9302 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3811 2.5477 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5269 1.1079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4173 -1.6375 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9861 2.5273 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0627 -1.7394 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9032 0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8456 -0.8263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1350 1.2268 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5997 0.5398 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3566 1.3263 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5117 -0.8520 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0295 -1.5667 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3142 0.4816 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2619 -0.9124 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8456 1.1725 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 2.7184 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6791 -1.6181 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0082 0.4016 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9255 -0.9910 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 3.1343 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2802 3.0944 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7201 3.1471 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6194 -2.7038 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9789 0.8920 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 -3.2078 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5144 1.8018 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1681 -1.0187 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 2.9591 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8320 -1.1443 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 27 1 0 0 0 0
3 12 2 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 17 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 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
13 19 2 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
20 21 2 0 0 0 0
20 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3,4,6,8-pentahydroxy-1-methylxanthen-9-one
4.2 InChl
InChI=1S/C14H10O7/c1-4-8-11(18)9-6(16)2-5(15)3-7(9)21-14(8)13(20)12(19)10(4)17/h2-3,15-17,19-20H,1H3
4.3 InChlKey
GAFABSZQILGZDV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=C(C(=C1O)O)O)OC3=CC(=CC(=C3C2=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
