3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
1.7342 -0.3615 0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6999 1.6221 -0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3507 0.8682 -0.9115 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9161 -1.9273 -0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8517 2.1278 -1.8329 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2273 -2.9040 1.5108 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3403 -0.4805 -1.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4084 2.0652 2.4415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2822 -1.4859 -2.1917 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0709 0.2359 -0.9626 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0488 -0.8726 0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9798 1.2731 -0.6968 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6321 -1.4233 0.2692 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6277 0.6059 -0.4448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5631 -2.4486 1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5764 1.2141 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3142 0.5752 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1293 1.4384 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6135 0.1649 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1863 0.3783 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4343 1.0211 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5464 -0.0755 0.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2280 -0.6865 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6431 -0.9242 -1.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9707 -0.1793 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4332 -0.4809 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 1.9110 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2776 -1.9073 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2806 0.1227 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2057 -3.3114 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8488 -2.0076 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0211 0.1816 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5788 -2.2861 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6046 1.5793 -2.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6650 -2.1282 1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9064 0.4089 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8630 1.1976 2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9962 0.0891 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9512 2.1327 3.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2436 -1.0282 0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 34 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
8 18 1 0 0 0 0
8 39 1 0 0 0 0
9 24 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
4.2 InChl
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-4-8-6(3-7(9)17)1-2-11(18)22-8/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
4.3 InChlKey
WNBCMONIPIJTSB-TVKJYDDYSA-N
4.4 Canonical SMILES
C1=CC(=O)OC2=CC(=C(C=C21)O)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=O)OC2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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 |
| 断翅黄芪 |
Shorttooth Milkvetch |
Astragalus canadensis var. brevidens |
| 花白蜡树 |
Flowering Ash |
Fraxinus ornus |
| 加拿大黄芪 |
Canadian Milkvetch |
Astragalus canadensis var. mortonii |
| 菊苣 |
Chicory Herb |
Herba Cichorii |
| 龙脷叶 |
Aauropi Folium |
- |
| 马兜铃 |
Dutohmanspipe Fruit |
Fructus Aristolochiae |
| 秦皮 |
bark of Largeleaf Chinese Ash |
Cortex Fraxini |
| 食用黄芪 |
Edible Milkvetch |
Astragalus cibarius |
| 弯叶黄芪 |
Flexuous Milkvetch |
Astragalus flexuosus |
7. 相关靶点
8. 相关疾病
