3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
0.0204 -0.6856 0.1865 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4532 -0.0103 -0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3515 -2.5160 0.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8456 2.1789 -0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3468 2.7250 -0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4075 3.0862 -0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3019 -1.0200 0.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0388 -1.0188 -1.9983 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 0.7967 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3308 -0.4677 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8731 0.4017 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 0.9587 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9819 1.9529 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4705 1.6701 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2953 0.0290 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1633 -1.5804 0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0983 -0.1557 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5474 -1.4229 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0077 -0.3235 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 0.0277 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3537 -0.6771 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2756 -0.3259 1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9876 -0.6781 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1404 0.2326 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6884 -3.2100 -0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2570 0.0327 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7353 -2.5681 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5209 -0.3256 -1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 0.2993 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7629 -0.3251 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1718 2.8727 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2605 2.4070 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2071 0.3302 0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7922 1.1624 1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0016 -0.6039 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2267 -2.5512 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3389 -4.0493 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7873 -3.6022 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9432 -1.2723 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1335 0.7518 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1605 0.5405 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2575 -0.4035 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 25 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 13 2 0 0 0 0
7 23 1 0 0 0 0
7 26 1 0 0 0 0
8 21 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 16 2 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 18 2 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 30 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6,7-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-16(22)14(20)13-11(26-17)7-12(24-2)18(25-3)15(13)21/h4-7,19,21-22H,1-3H3
4.3 InChlKey
ZZEQOHMDRQUMMH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)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 |
| 大黄 |
root and rhziome of Sorrel Rhubarb |
Radix et Rhizoma Rhei |
| 红足蒿 |
Redfoot Wormwood |
Artemisia rubripes |
| 黄花蒿 |
Sweet Wormwood Equivalent plant: Artemisia apiacea |
Artemisia annua |
| 橘皮 |
Tangerine Pericarp |
Citrus reticulata |
| 青蒿 |
Sweet Wormwood Herb |
Herba Artemisiae Annuae |
| 旋覆花 |
Inula Flower |
Flos Inulae |
7. 相关靶点
8. 相关疾病
