3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
0.5196 0.7417 -0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9440 -0.0575 0.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8861 2.4862 -0.2005 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2961 -2.2235 0.2192 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9057 -2.6634 0.2012 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8423 -3.0830 0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7979 1.2206 -0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3573 -0.7902 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8281 0.4930 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3926 -0.3304 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7408 -0.9835 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4364 -1.9331 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6808 1.5933 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 -1.6164 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 0.1186 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0627 1.4046 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8087 0.0756 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4676 0.1719 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4932 0.3649 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8077 0.5563 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8333 0.7495 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4906 0.8452 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5917 -0.2547 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2711 3.1144 1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2701 2.5956 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 -0.0497 -2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9943 0.2952 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3083 0.6272 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3599 0.9733 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6091 -2.9043 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8142 -2.3236 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4519 0.6170 -1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6617 -0.3845 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2107 -1.1538 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3923 3.5006 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8144 2.4124 1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9317 3.9523 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0906 1.2338 -1.0797 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 15 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 14 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 38 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 25 1 0 0 0 0
15 16 2 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 22 2 0 0 0 0
20 28 1 0 0 0 0
21 22 1 0 0 0 0
21 29 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
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3
4.3 InChlKey
KWMAWXWUGIEVDG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC
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 |
| 神香草叶泽兰 |
Hyssop-leaved Boneset |
Eupatorium hyssopifolium |
| 茵陈 |
Virgate Wormwood Herb |
Herba Artemisiae Scopariae |
| 茵陈蒿 |
Capillary Wormwood Equivalent plant: Artemisia sco |
Artemisia capillaris |
7. 相关靶点
8. 相关疾病
