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
1.7534 -0.4945 0.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7519 1.5963 0.2257 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4474 1.0068 -0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9899 -1.8465 -0.5646 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0019 2.4628 -1.2559 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2039 -3.1718 0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4664 -0.2182 0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5015 1.4774 2.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3609 -1.0307 -0.3552 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1753 0.4136 -0.7593 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0958 -0.9011 0.0169 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0663 1.3756 -0.3333 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6733 -1.4649 -0.0140 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7045 0.6814 -0.3154 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5422 -2.7146 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5367 1.1490 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2123 0.7524 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1618 1.0911 1.5737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5278 0.2924 -0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1396 0.2400 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4741 0.6338 1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2807 -0.1338 -1.9049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5373 -0.5662 -1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2067 -0.6305 -0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1365 0.2346 -1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4221 -0.7342 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2938 1.8064 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3756 -1.7288 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4151 0.4187 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1988 -3.5178 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 -2.5012 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1287 0.3668 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7040 -2.0065 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8022 2.1005 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6295 -2.4475 1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7293 0.8176 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9766 0.5819 2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8077 -0.0952 -2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0909 1.3675 3.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1056 -0.8859 -2.6394 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 20 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
19 22 1 0 0 0 0
20 21 2 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
7-hydroxy-6-[(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)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
4.3 InChlKey
XHCADAYNFIFUHF-TVKJYDDYSA-N
4.4 Canonical SMILES
C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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 |
| 覆盆子 |
Rubi Fructus |
- |
| 红花 |
Safflower |
Flos Carthami |
| 虎耳草 |
stem or leaf of Fung Waxplant |
Herba Saxifragae |
| 花白蜡树 |
Flowering Ash |
Fraxinus ornus |
| 尖叶梣 |
Acuteleaf Ash Bark |
Fraxinus szaboana [Syn. Fraxinus chinensis var. ac |
| 菊苣 |
Chicory Herb |
Herba Cichorii |
| 莲须 |
Lotus stamen |
Stamen Nelumbinis |
| 柳叶岑 |
Willowleaf Ash Bark |
Fraxinus stylosa |
| 龙脷叶 |
Aauropi Folium |
- |
| 罗布麻叶 |
Apocyniveneti Folium |
- |
7. 相关靶点
8. 相关疾病
