3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
0.0997 -0.9149 -0.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 2.3110 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4875 -2.1255 0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3587 2.4763 -0.1649 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 3.0502 -0.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5866 0.8287 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2099 -0.5100 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0909 0.0502 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8620 1.3742 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5395 1.8585 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 1.1828 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4503 -0.5194 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1843 -1.5054 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5348 -1.1562 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9108 0.1853 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1069 -0.7232 1.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0836 -0.8560 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3934 -1.2618 1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3701 -1.3948 -1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0249 -1.5977 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2406 2.7237 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0344 -3.4760 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 -2.5297 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9650 0.4521 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6248 -0.4782 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5858 -0.7042 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9024 -1.4223 2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8620 -1.6566 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0263 -2.0178 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6008 3.0782 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 3.4524 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6067 1.9009 1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4058 3.2211 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4572 -3.6547 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4869 -3.7703 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9238 -4.1124 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 22 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 13 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 20 2 0 0 0 0
18 27 1 0 0 0 0
19 20 1 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one
4.2 InChl
InChI=1S/C17H14O5/c1-20-11-8-12(18)14-13(9-11)22-16(17(21-2)15(14)19)10-6-4-3-5-7-10/h3-9,18H,1-2H3
4.3 InChlKey
OYCOUDKDRFJOCP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC(=C(C2=O)OC)C3=CC=CC=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
