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
1.2958 -0.5287 0.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4543 1.6399 0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1666 0.8083 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5732 -1.9886 -0.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9351 2.4899 -0.8997 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5689 -3.1790 0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1490 1.3705 2.4178 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5396 -1.7008 -0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9155 0.3291 -0.4608 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6567 -1.0447 0.1580 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8097 1.3187 -0.0935 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2252 -1.5066 -0.1245 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4244 0.7185 -0.3331 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9062 -2.8208 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8578 1.2720 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6569 1.1382 1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3838 1.0320 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5244 0.5196 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9931 0.7612 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 0.6550 -1.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9530 0.1171 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1541 -1.4008 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0217 0.2560 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 -0.9982 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9175 1.6387 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0628 -1.6523 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 0.5740 -1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9922 -2.7230 1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5620 -3.6298 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8443 0.1523 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4124 -2.0421 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8440 2.2263 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0036 -2.4498 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7794 1.1503 -2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6210 0.6533 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1230 0.4719 -2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3647 0.5144 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5615 0.5892 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7913 -1.8178 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6222 -1.9009 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8485 1.2277 3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8495 -1.3446 -1.2867 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 16 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 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 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-4-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H20O8/c15-4-3-7-1-2-9(8(17)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
JVOQYXVFJHETKK-RKQHYHRCSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1CCO)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1CCO)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
7. 相关靶点
8. 相关疾病
