3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
3.6759 0.8997 0.6872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1455 -2.2214 -1.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7408 -1.2523 -2.1497 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1756 0.1286 -0.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3511 3.0851 0.3656 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 -2.2993 1.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9801 2.1117 -0.6025 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5027 0.6368 -0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3425 -3.0122 1.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7863 1.2364 -0.5442 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 -0.9109 -0.9540 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1944 -0.9937 -0.8551 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0637 -0.3466 0.3406 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7906 0.3180 -0.3449 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0785 0.7793 0.9281 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5722 -0.1064 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5817 2.1412 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6684 -1.1105 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1080 1.1232 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7028 -0.8756 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 1.3538 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1683 0.3515 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 -1.9140 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4262 -0.3430 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1031 -1.5591 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 0.0706 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8096 -0.8795 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1897 1.4149 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1371 -0.4879 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5172 1.8065 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4909 0.8551 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -0.2968 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4995 -1.8313 -0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2376 -1.0375 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7169 1.0712 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2453 0.0654 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6508 2.1245 1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0381 2.4757 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4594 -2.5256 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4289 -2.1286 -2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2524 -0.5407 0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6220 2.3122 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3933 3.1118 0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4341 -2.9132 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8691 1.7492 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8269 -2.3137 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5715 -1.9316 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4539 2.1769 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8907 -1.2327 -0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7805 2.8556 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8504 2.1988 -0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 17 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 44 1 0 0 0 0
7 19 1 0 0 0 0
7 45 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
9 23 2 0 0 0 0
10 31 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 31 2 0 0 0 0
29 49 1 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
4.2 InChl
InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1
4.3 InChlKey
MYXNWGACZJSMBT-VJXVFPJBSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
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 |
| 败酱草 |
All - grass of Dahurian Patrinia |
Herba Patriniae |
| 板蓝根 |
Root of Dyers Woad. |
Radix Isatidis seu Baphicacanthi |
| 布渣叶 |
Microctis Folium |
- |
| 大青叶 |
Isatis leaf |
Folium Isatidis |
| 儿茶 |
Cutch, Black Catechu |
Catechu |
| 二七狗牙花 |
- |
Drymaria diandra [Syn. Drymaria cordata ssp. diand |
| 浮萍 |
all-grass of Common Ducksmeat |
Herba Spirodelae |
| 瓜蒂 |
Muskmelon base |
Calycis Melo |
| 胡芦巴 |
Trigonellae Semen |
- |
| 黄瓜 |
Cucumber |
Cucumis sativus |
7. 相关靶点
8. 相关疾病
