3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-3.4526 0.7513 -0.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7723 -0.4077 1.5148 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0885 1.6502 1.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7284 1.8947 -1.5653 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4712 -0.5742 2.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 1.2103 -3.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8810 -0.0712 0.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3730 0.9629 1.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6684 -3.9245 -0.8739 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2774 -2.2424 -1.1812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8890 -3.6572 -1.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8957 3.0472 -1.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5115 2.7467 0.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1675 0.8605 0.5383 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6674 1.7067 -0.6326 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0122 0.4259 1.4402 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4921 1.0220 -1.3345 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8602 -0.1608 0.6245 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9006 1.9005 -2.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6393 -0.9314 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4283 -0.2437 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7013 -2.1659 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7212 -0.7934 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 -2.0256 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5531 -2.7175 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 -2.5812 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0415 -0.5939 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1136 -1.7656 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2113 0.2830 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 1.2641 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 0.1331 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6168 2.0932 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1316 0.9620 1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4279 1.9422 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7280 -0.0124 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3732 2.6979 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6654 1.2708 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8040 0.0728 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1799 -1.1073 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5151 2.8424 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6350 2.1254 -3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8016 1.9211 0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9912 1.0208 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7856 -1.3334 1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1746 1.0094 -2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6357 -2.7189 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5425 1.2898 1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1884 -4.2094 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8814 1.3891 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 -0.6261 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0707 -3.0951 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7549 0.8338 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6939 3.5266 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9524 2.4980 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 14 1 0 0 0 0
3 42 1 0 0 0 0
4 15 1 0 0 0 0
4 43 1 0 0 0 0
5 16 1 0 0 0 0
5 44 1 0 0 0 0
6 19 1 0 0 0 0
6 45 1 0 0 0 0
7 23 1 0 0 0 0
7 27 1 0 0 0 0
8 21 1 0 0 0 0
8 47 1 0 0 0 0
9 25 1 0 0 0 0
9 48 1 0 0 0 0
10 28 1 0 0 0 0
10 51 1 0 0 0 0
11 26 2 0 0 0 0
12 32 1 0 0 0 0
12 53 1 0 0 0 0
13 34 1 0 0 0 0
13 54 1 0 0 0 0
14 15 1 0 0 0 0
14 16 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 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 25 2 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 49 1 0 0 0 0
31 33 2 0 0 0 0
31 50 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-3,5,8-trihydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H20O13/c22-5-11-13(26)16(29)18(31)21(33-11)32-10-4-9(25)12-15(28)17(30)19(34-20(12)14(10)27)6-1-2-7(23)8(24)3-6/h1-4,11,13,16,18,21-27,29-31H,5H2/t11-,13-,16+,18-,21-/m1/s1
4.3 InChlKey
ATRBFJXIWFCIMW-ZGNDCXKCSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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 |
| 横根费菜 |
Orange Stonecrop Equivalent plant: Sedum aizoon |
Sedum kamtschaticum |
| 连翘 |
Weeping Forsythia Capsule |
Fructus Forsythiae |
| 磨盘草 |
Indian Abutilon |
Abutilon indicum |
| 木贼 |
Common Scouring Rush Herb |
Herba Equiseti Hiemalis |
| 葡萄叶木槿 |
Grapeleaf Hibiscus |
Hibiscus vitifolius |
| 印度棉 |
Bluntleaf Cotton |
Gossypium indicum |
7. 相关靶点
8. 相关疾病
