3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
1.2174 -0.6672 0.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1457 1.4014 0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7753 1.0952 -0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3840 -1.7333 -0.7862 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2382 2.5544 -0.6751 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7613 -3.3773 0.6559 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2720 3.6291 -0.0267 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3506 -3.4665 -0.8108 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5002 0.4997 -0.5809 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5200 -0.9150 -0.0018 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4084 1.3489 0.0701 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1144 -1.5205 0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0707 0.6096 0.0968 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0889 -2.8856 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1725 1.2939 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 0.0538 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8783 2.4122 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1428 -0.0691 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8193 -1.3952 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2218 2.2896 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8540 1.0490 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7139 -2.2072 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3730 0.4770 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -0.8866 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7087 1.6421 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7364 -1.6452 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6961 0.4822 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4005 -2.8179 1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7325 -3.6056 0.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4466 0.5259 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0244 -1.7704 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9692 2.3153 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 -2.7374 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2627 -0.8200 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8773 -1.2664 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4021 -1.9761 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7876 3.1522 -0.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9007 0.9657 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6697 -2.3821 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2051 -1.6890 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 4.2828 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8915 -3.9288 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 11 1 0 0 0 0
5 32 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 17 1 0 0 0 0
7 41 1 0 0 0 0
8 22 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H20O8/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
QOGCASCQGJEYDO-RKQHYHRCSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CCO)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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 |
| 女贞子 |
fruit of Glossy privet |
Fructus Ligustri lucidi |
| 兴安升麻 |
Dahurian Bugbane |
Cimicifuga dahurica |
7. 相关靶点
8. 相关疾病
