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
1.1978 0.7652 -0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0562 -1.1076 -0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8389 -1.0342 -0.7447 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6496 1.2812 0.9754 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3907 -2.6625 -0.5558 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 3.1410 1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6637 1.0266 -0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6348 -3.5265 0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1768 3.2003 -1.3494 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6688 -0.6926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6082 0.8308 0.1129 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4334 -1.2443 -0.7116 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2569 1.2805 0.6737 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1475 -0.6596 -0.1273 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1283 2.8004 0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 -1.2525 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0426 -0.1896 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4895 -2.4665 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2755 -0.3116 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7222 -2.6071 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 -1.5328 0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1649 0.8370 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7989 1.9854 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4989 2.1390 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7841 -1.1560 0.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7838 1.2766 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4946 -1.0454 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 0.9204 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0102 -1.0127 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1994 3.2169 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8924 3.2667 1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6030 -0.6585 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4981 0.8965 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3301 -2.8600 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1852 2.7158 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0017 -3.5508 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5692 -1.6630 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1258 0.7461 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4575 2.8470 -0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0416 -4.2812 0.6992 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 17 1 0 0 0 0
7 24 1 0 0 0 0
8 18 1 0 0 0 0
8 40 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
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 36 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 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
4.2 InChl
InChI=1S/C15H16O9/c16-5-8-10(19)11(20)12(21)15(22-8)24-14-7(17)3-1-6-2-4-9(18)23-13(6)14/h1-4,8,10-12,15-17,19-21H,5H2/t8-,10-,11+,12-,15+/m1/s1
4.3 InChlKey
MMPBHSBVPREJQC-GCJOFGIHSA-N
4.4 Canonical SMILES
C1=CC(=C(C2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C2=C1C=CC(=O)O2)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 |
| 回回豆 |
Gram Chickpea |
Cicer arietinum |
| 狼毒 |
Chinese Stellera |
Stellera chamaejasme |
| 罗布麻叶 |
Apocyniveneti Folium |
- |
| 千金子 |
Caper Euphorbia Seed |
Semen Euphorbiae |
| 瑞香花 |
Winter Daphne Flower |
Daphne odora |
7. 相关靶点
8. 相关疾病
