3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-1.0155 2.2165 -0.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3615 -2.3898 0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1297 -1.6703 0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6093 1.0513 0.0323 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3307 -0.3478 0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6258 -0.1078 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7869 0.6005 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9587 1.2345 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 -0.4992 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6302 -1.0660 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2375 0.3527 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2977 1.6264 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3061 1.8427 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9687 -0.6715 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3020 0.6717 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9267 0.3879 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9290 0.0814 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3012 0.1528 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3035 -0.1539 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9898 -0.1182 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2677 -3.1939 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5595 2.6723 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9314 2.7189 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7513 -1.4163 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4042 0.5967 2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4081 0.0490 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8302 0.1817 2.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 -0.3640 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8188 -4.1522 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6440 -2.7205 -1.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2683 -3.3793 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1677 0.2649 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6424 -0.5178 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
3 9 2 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 20 1 0 0 0 0
5 33 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
10 14 2 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 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
21 29 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-(4-hydroxyphenyl)-5-methoxychromen-4-one
4.2 InChl
InChI=1S/C16H12O5/c1-20-13-6-11(18)7-14-15(13)16(19)12(8-21-14)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
4.3 InChlKey
YSINCDVRUMTOPK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 红车轴草 |
Red Clover |
Trifolium pratense |
7. 相关靶点
8. 相关疾病
