3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
-0.6652 0.6691 -0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6532 0.8783 0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1250 -3.1269 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0319 2.5197 -0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5864 -0.8159 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1754 -0.4284 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0204 0.4553 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 -0.0862 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6973 -1.9830 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2480 -1.7001 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9741 -0.9739 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8413 1.5789 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5455 -0.9786 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0430 1.1322 0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2278 1.4254 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7927 0.1518 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9024 -0.6551 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3998 1.4559 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3295 0.5621 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5493 -0.0807 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4108 -2.5553 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4316 -1.9572 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4037 2.5721 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2501 -1.9264 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3414 1.8438 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8719 0.0228 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5699 -1.3922 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7271 2.4048 1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9603 2.2298 -0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5593 0.3340 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5413 -1.0179 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3547 -0.2387 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 9 2 0 0 0 0
4 15 1 0 0 0 0
4 29 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 12 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 21 1 0 0 0 0
11 16 2 0 0 0 0
11 22 1 0 0 0 0
12 15 2 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 28 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
4.3 InChlKey
SQVXWIUVAILQRH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 红车轴草 |
Red Clover |
Trifolium pratense |
| 回回豆 |
Gram Chickpea |
Cicer arietinum |
| 金荞麦 |
Wild Buckwheat Rhizome |
Rhizoma Fagopyri Cymosi |
| 十大功劳根 |
Mahoniae Eadix |
- |
| 旋覆花 |
Inula Flower |
Flos Inulae |
| 中国旋复花 |
Chinese Inula |
Inula britannica var. chinensis |
7. 相关靶点
8. 相关疾病
