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
1.5388 1.6582 0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1324 -1.9168 -0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2242 1.9639 0.5856 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9232 -0.1715 0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7129 -1.4470 1.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0882 0.2261 -0.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 -0.6813 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4692 0.3589 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3352 0.5670 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3591 -0.8456 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9399 0.3221 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6794 -1.7585 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1790 1.4878 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7137 0.7456 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6432 -0.5530 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6302 1.1616 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5743 -0.3284 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0580 -1.5776 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0370 -0.5884 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0239 1.1261 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7273 0.2511 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2977 -2.7387 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3148 2.4227 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1089 -1.2061 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1001 1.8468 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7199 -2.4207 -0.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5490 1.7846 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1941 1.8924 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3581 -1.0197 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0730 -1.9480 2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3905 0.8731 -0.9143 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 10 2 0 0 0 0
3 14 1 0 0 0 0
3 28 1 0 0 0 0
4 17 1 0 0 0 0
4 29 1 0 0 0 0
5 19 1 0 0 0 0
5 30 1 0 0 0 0
6 21 1 0 0 0 0
6 31 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 14 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 18 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 17 2 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
16 20 2 0 0 0 0
16 25 1 0 0 0 0
17 18 1 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dihydroxyphenyl)-7,8-dihydroxychromen-4-one
4.2 InChl
InChI=1S/C15H10O6/c16-10-3-1-7(5-12(10)18)9-6-21-15-8(13(9)19)2-4-11(17)14(15)20/h1-6,16-18,20H
4.3 InChlKey
VMOBWBRUROXCOO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3O)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
