3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
-0.0048 -0.8461 0.0207 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5502 2.8663 -0.7725 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8074 1.5924 1.8308 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7461 -1.6232 -1.5648 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9452 1.9640 -0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3189 -2.6533 0.7436 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7765 0.3401 0.2649 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3887 1.4553 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2444 -0.0086 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9358 0.6198 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0781 1.7593 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3470 -0.6255 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1877 0.6406 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6531 -0.9798 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3221 0.7725 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1508 -1.7289 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1190 -0.3304 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5355 -1.5791 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5400 0.3187 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0054 -1.3017 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9487 -0.6523 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5711 0.6409 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9627 2.3644 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5543 1.1655 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6999 -2.7032 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 -0.2127 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2859 0.8165 1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3382 -2.0560 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0015 -0.9028 -0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5960 1.9301 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 -2.2591 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2936 2.6683 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2493 -2.3703 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 11 2 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 18 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
12 16 2 0 0 0 0
13 19 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
17 18 2 0 0 0 0
17 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O6/c16-7-4-10(19)15-11(20)6-13(21-12(15)5-7)14-8(17)2-1-3-9(14)18/h1-5,13,16-19H,6H2
4.3 InChlKey
TWELZOKMSAJRKP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=CC=C3O)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
