3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
0.3275 -0.5230 -0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1756 -0.0736 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9635 -2.5278 -0.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 2.1771 0.3663 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2571 3.1839 0.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6498 -0.5015 -0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6417 0.8776 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0339 -0.3612 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 0.5973 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0338 0.9829 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 2.0668 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8172 -1.5049 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8148 -0.1628 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5786 0.3097 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2080 -1.4039 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6663 1.8404 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4679 1.2794 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0644 -0.9343 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8345 1.0068 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4311 -1.2070 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3164 -0.2363 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8447 0.1564 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2978 -3.2497 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0748 -1.7923 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 -2.4723 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2967 2.7105 0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1308 2.2515 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3982 -1.7061 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5190 1.7649 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7378 -2.1917 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0180 2.8947 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5245 1.1053 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9191 0.2079 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6563 -0.6649 -1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8775 -2.6219 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3921 -3.6109 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9076 -4.1114 0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6593 -2.5861 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8595 -1.9498 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1630 -1.8300 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 23 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 11 2 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 2 0 0 0 0
9 14 1 0 0 0 0
9 16 2 0 0 0 0
10 13 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C18H16O6/c1-21-11-6-4-10(5-7-11)13-8-12(19)16-14(24-13)9-15(22-2)18(23-3)17(16)20/h4-9,20H,1-3H3
4.3 InChlKey
QCDYOIZVELGOLZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)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 |
| 半枝莲 |
all - grass of Barbed Skullcap |
Herba Scutellariae barbatae |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 黄芩 |
root of Baikal skullcap |
Radix Scutellariae |
| 橘皮 |
Tangerine Pericarp |
Citrus reticulata |
| 猫须草 |
Spicate Clerodendranthus |
Clerodendranthus spicatus |
| 甜舌草 |
Sweet-tongue Lippia |
Lippia dulcis |
| 洋蓍草 |
Common Yarrow |
Achillea millefolium |
7. 相关靶点
8. 相关疾病
