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
-0.0700 -0.5872 -0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 3.3320 -0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7167 -2.6069 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4266 -2.0848 0.2083 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 0.4634 0.3494 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6743 1.7610 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3686 0.0110 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7301 1.0571 -0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7652 2.1638 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2588 -0.2588 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1639 -1.3184 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0999 1.3180 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3420 0.4400 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7178 -0.8347 -0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5323 -1.0601 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9986 0.2550 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6648 0.0234 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0404 -1.2513 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0139 -0.8224 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 0.5996 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3181 2.5634 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8486 1.6424 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4842 2.3340 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0826 1.1006 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9818 -1.1727 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0629 0.4661 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4228 0.3580 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3132 -1.9073 -1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0439 -1.1462 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4862 -3.1993 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 -1.7175 0.2586 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 9 2 0 0 0 0
3 11 1 0 0 0 0
3 30 1 0 0 0 0
4 15 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 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 13 2 0 0 0 0
7 14 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
10 11 1 0 0 0 0
11 15 2 0 0 0 0
12 16 2 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,8-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O4/c16-11-7-6-10-12(17)8-13(19-15(10)14(11)18)9-4-2-1-3-5-9/h1-7,13,16,18H,8H2
4.3 InChlKey
OXEDXEXEXGPMOG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC=CC=C3
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
