3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-1.4236 -0.5963 -0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 1.5199 -0.1492 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1027 0.9241 -1.0755 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9077 -1.7143 0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0147 2.6916 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9963 -3.1831 0.7589 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6290 0.6624 -1.7692 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9159 -1.0090 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3274 0.2607 -1.8377 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0642 0.5276 -0.1784 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7973 -0.9623 -0.3931 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8108 1.3593 -0.4513 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5307 -1.3993 0.3467 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5918 0.7797 0.2662 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1786 -2.8541 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7542 1.1487 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8016 0.7161 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9230 1.2055 1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0178 0.3404 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1393 0.8297 2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1867 0.3972 1.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1253 -0.1143 -0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0425 -1.5304 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4461 0.7145 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7036 -1.1689 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6236 1.4294 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6519 -1.2929 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7210 0.8873 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 -2.9996 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9769 -3.5325 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7863 0.7861 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9909 -1.5485 1.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1830 2.6517 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7880 -4.1105 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1275 1.5586 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2731 0.8814 3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1262 0.1260 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4094 0.2820 -2.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7077 -2.0719 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7231 -0.7190 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5701 -2.2256 -0.0652 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 31 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 17 1 0 0 0 0
7 38 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 22 2 0 0 0 0
10 11 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 15 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 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
18 35 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
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
4.2 InChl
InChI=1S/C14H18O9/c1-21-13(20)6-3-2-4-7(9(6)16)22-14-12(19)11(18)10(17)8(5-15)23-14/h2-4,8,10-12,14-19H,5H2,1H3/t8-,10-,11+,12-,14-/m1/s1
4.3 InChlKey
VSTYNZNDJYVPKL-RRZLQCMWSA-N
4.4 Canonical SMILES
COC(=O)C1=C(C(=CC=C1)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
COC(=O)C1=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
7. 相关靶点
8. 相关疾病
