3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-0.0359 0.6012 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6519 2.7715 -0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2330 -2.8516 0.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9636 -2.2342 0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4024 2.4789 -0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5284 -3.1834 0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2550 0.8655 -0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9644 -0.8706 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3915 0.3971 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7995 -0.5031 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2058 1.5276 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0832 -2.0459 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3750 -1.7771 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3537 -1.0181 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2287 -0.1439 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5934 1.3845 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1660 0.1141 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 -0.0571 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8949 0.1088 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2693 0.2821 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2477 0.4482 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9350 0.5348 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 3.1707 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2475 -0.0001 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4107 -0.2507 -2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3723 0.0461 2.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7933 0.3464 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7608 0.6441 2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6888 -3.6559 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3045 -2.9438 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3306 2.1886 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0396 2.6292 1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9826 4.2365 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2368 3.0375 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5688 0.8788 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 16 1 0 0 0 0
5 31 1 0 0 0 0
6 12 2 0 0 0 0
7 22 1 0 0 0 0
7 35 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 17 1 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 22 2 0 0 0 0
20 27 1 0 0 0 0
21 22 1 0 0 0 0
21 28 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one
4.2 InChl
InChI=1S/C16H12O7/c1-22-15-10(19)6-9(18)11-12(20)13(21)14(23-16(11)15)7-2-4-8(17)5-3-7/h2-6,17-19,21H,1H3
4.3 InChlKey
AZFYHRHUTXBGJS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C2=C1OC(=C(C2=O)O)C3=CC=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 豆蔻 |
Round Cardamon Fruit |
Fructus Amomi Rotundus |
| 干姜 |
Dried Ginger |
Rhizoma Zingiberis |
| 桑白皮 |
Cortex Mori |
- |
| 西泽兰 |
Gracile Eupatorium |
Eupatorium gracile |
| 月季花 |
Chinese rose flower |
Flos Rosae chinensis |
7. 相关靶点
8. 相关疾病
