3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
0.2356 -0.3475 -0.1255 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2839 -0.2105 0.0545 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9358 -2.5902 -0.3519 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9002 2.1203 0.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5548 3.2606 0.4863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9019 -1.9905 0.6947 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5495 0.0469 -0.2327 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 0.9382 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1327 -0.2631 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9753 0.8155 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2050 0.9645 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0275 2.1725 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 0.6104 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 -1.4484 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9203 -0.2225 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4409 2.0293 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2447 -1.4263 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 -0.6058 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2675 1.6323 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3735 -0.7988 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6474 1.4393 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2005 0.2238 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9669 -0.0117 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2270 -3.3363 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0371 -3.0021 -0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3255 -2.3867 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0212 2.9328 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3677 -1.4131 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8744 2.5852 -0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2801 2.2423 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2967 2.8726 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7015 0.9562 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0422 -0.0221 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7336 -0.8172 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8400 -2.7461 1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3015 -3.6486 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7875 -4.2295 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9586 0.8587 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6974 -2.6648 -1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0574 -3.2734 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4790 -3.8864 0.1657 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 17 1 0 0 0 0
3 24 1 0 0 0 0
4 11 1 0 0 0 0
4 31 1 0 0 0 0
5 12 2 0 0 0 0
6 20 1 0 0 0 0
6 25 1 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 14 2 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
16 27 1 0 0 0 0
18 20 1 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 22 2 0 0 0 0
21 22 1 0 0 0 0
21 30 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
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O7/c1-22-13-6-9(4-5-10(13)19)12-7-11(20)16-14(25-12)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
4.3 InChlKey
VKOSQMWSWLZQPA-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)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 |
| 黄花蒿 |
Sweet Wormwood Equivalent plant: Artemisia apiacea |
Artemisia annua |
| 青蒿 |
Sweet Wormwood Herb |
Herba Artemisiae Annuae |
| 麝香草 |
Thyme |
Thymus vulgaris |
| 亚罗椿 |
Bacciform Cipadessa |
Cipadessa baccifera |
| 茵陈 |
Virgate Wormwood Herb |
Herba Artemisiae Scopariae |
| 茵陈蒿 |
Capillary Wormwood Equivalent plant: Artemisia sco |
Artemisia capillaris |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
