3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
1.5333 0.7829 -0.4876 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1156 -2.3306 0.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8885 0.3661 0.9207 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 -0.6734 -0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 -2.6969 0.5795 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5372 2.2768 -1.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0210 -0.7696 -0.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9445 1.6917 1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1866 -1.3071 0.5837 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7569 0.0336 0.1205 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8361 -1.5909 -0.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7079 1.1413 0.2426 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9021 -0.3854 0.0314 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2150 2.4642 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4348 -0.0891 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6508 -0.7311 -0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3909 1.1431 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 -0.1354 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5743 1.7389 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 1.0996 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9729 -2.0286 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0984 -1.3403 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1067 -0.0795 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9774 -1.8804 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4419 1.3098 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6486 -0.2411 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0917 2.8417 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4265 3.2220 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9649 -2.1146 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 0.4577 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0841 -2.4619 1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4321 1.9000 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6095 -1.6884 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4740 1.6953 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5311 2.7036 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 2.5389 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4223 -2.7747 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 -1.9292 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0037 -2.3886 -1.0368 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 9 1 0 0 0 0
2 29 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
8 20 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H18O8/c1-19-8-4-6(2-3-7(8)15)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
4.3 InChlKey
KWVHACHAQJFTLZ-UJPOAAIJSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)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 |
| 大花红景天 |
Bigflower Rhodiola |
Rhodiola crenulata [Syn. Rhodiola euryphylla] |
| 大蓟 |
all-grass of Thistle |
Herba Cirsii Japonici;Radix Cirsii Japonici;Herba |
| 飞廉 |
Curly Bristlethistle Equivalent plant: Carduus aca |
Carduus crispus |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 爵床 |
Creeping Rostellularia |
Rostellularia procumbens [Syn. Justicia procumbens |
7. 相关靶点
8. 相关疾病
