3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
1.0320 0.5601 -0.3871 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6822 -1.3079 -0.1558 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4400 1.4728 0.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0896 -1.4832 -0.4921 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2175 -2.7762 0.5148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6525 3.2574 -0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4856 -0.7286 0.3667 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4309 0.7311 -0.0845 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2760 -1.5114 -0.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0614 1.3427 0.2202 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9718 -0.7648 0.1361 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9427 2.7621 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3466 -0.9608 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0665 -0.5937 -1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8955 -0.8004 0.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3482 -0.0606 -1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1773 -0.2673 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9034 0.1025 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2398 0.6585 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1257 0.3680 1.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5608 -0.7891 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6431 0.7908 -1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3751 -1.7116 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8805 1.3797 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7969 -0.7334 1.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0570 2.7835 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6843 3.4311 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7563 -2.2073 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2931 1.0474 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 -3.2796 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0023 2.6510 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6374 -0.7186 -2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3512 -1.0964 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9004 0.2213 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5762 -0.1441 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5525 1.3549 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1040 0.8378 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9117 -0.3357 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 28 1 0 0 0 0
3 8 1 0 0 0 0
3 29 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 30 1 0 0 0 0
6 12 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 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 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 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-ethenylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C14H18O6/c1-2-8-3-5-9(6-4-8)19-14-13(18)12(17)11(16)10(7-15)20-14/h2-6,10-18H,1,7H2/t10-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
UBOROQNWLSDLJF-RKQHYHRCSA-N
4.4 Canonical SMILES
C=CC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C=CC1=CC=C(C=C1)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
