3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 1 0 0 0 0 0999 V2000
0.2951 -0.6762 -0.1527 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 3.1307 -0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6414 -2.5677 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9708 -0.7905 -0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4726 0.4035 0.4017 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1138 1.7299 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9425 0.0847 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3560 1.9971 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2268 0.8052 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6475 -0.4654 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 -0.0893 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4819 -0.0354 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6143 0.9447 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4615 -1.5988 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8475 -1.4617 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 -0.1932 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1092 -0.3839 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 -0.3298 -1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6495 -0.5040 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2446 0.4568 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6860 2.5496 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2933 1.7224 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 0.0011 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8626 0.0850 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0819 1.9238 0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0179 -2.5891 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5009 -0.0772 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7380 -0.5184 2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2441 -0.4232 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5710 -2.2889 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1731 -0.8363 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 8 2 0 0 0 0
3 15 1 0 0 0 0
3 30 1 0 0 0 0
4 19 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 18 2 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2
4.3 InChlKey
FURUXTVZLHCCNA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)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
