3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-0.8248 -0.7760 -0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4316 2.6873 -0.2856 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3568 -0.6971 1.6920 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 3.0126 0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1542 -2.6731 0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4301 -1.0303 -0.8502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0060 0.3313 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7435 0.6942 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 -0.0257 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1728 -0.5744 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4181 1.6072 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8686 1.8735 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2341 -0.1960 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 0.8388 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9816 -1.7088 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9668 -0.1927 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5793 -0.5329 0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3615 -1.5687 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9318 -0.2973 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3119 -0.5295 -1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 -0.6998 -0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0326 0.4574 2.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8209 -0.0688 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5873 1.8200 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5395 -2.7004 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3507 -0.0636 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0059 -0.1779 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7255 -0.6583 -2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3464 2.3786 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0795 -2.3910 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8286 -1.1478 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3096 1.2115 2.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6936 0.8784 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6383 0.1578 3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 29 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 12 2 0 0 0 0
5 18 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 1 0 0 0 0
7 11 2 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
14 19 2 0 0 0 0
14 24 1 0 0 0 0
15 18 2 0 0 0 0
15 25 1 0 0 0 0
16 20 2 0 0 0 0
16 26 1 0 0 0 0
17 21 2 0 0 0 0
18 19 1 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
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3
4.3 InChlKey
WRFQRUBJBPLPAM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3)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
