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
0.8561 0.5746 -0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3294 -1.4349 -0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4550 -1.3980 -0.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3712 1.3800 0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0289 -2.8035 0.6118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5948 3.2773 0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9932 -0.6273 -2.2188 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 0.8020 0.9621 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 -0.7909 0.3525 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2773 0.6746 -0.0789 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0574 -1.5336 -0.0394 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9640 1.3212 0.3679 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8105 -0.7537 0.3775 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8322 2.7493 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5505 -0.8788 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3805 -0.4750 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9538 -0.7216 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 0.0904 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1969 -0.1559 1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0319 0.2501 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2772 0.4537 -2.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5153 -0.8765 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 0.7382 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0477 -1.7300 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8920 1.3515 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7458 -0.7257 1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8363 2.7791 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6342 3.3922 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2470 -0.8957 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 1.3352 1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0386 -2.6506 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1094 2.6956 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3270 -1.0491 2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2707 0.4043 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5112 -0.0380 2.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2136 0.3680 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6595 1.4246 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 0.3860 -3.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6886 1.0238 0.1253 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 29 1 0 0 0 0
4 10 1 0 0 0 0
4 30 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 16 1 0 0 0 0
7 21 1 0 0 0 0
8 20 1 0 0 0 0
8 39 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
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 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-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)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
LWEHRPZXRYZMDC-UJPOAAIJSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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 |
| 萹蓄 |
all-grass of common knotgrass |
Herba Polygoni Avicularis |
| 虎杖 |
rhizome of Gaint Knotweed |
Rhizoma Polygoni cuspidati |
| 鸡血藤 |
Suberect Spatholobus Stem |
Caulis Millettiae; Caulis spatholobi |
| 小叶石楠 |
Small-leaf Photinia |
Photinia parvifolia |
7. 相关靶点
8. 相关疾病
