3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-1.8131 0.2305 -0.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4779 3.3325 0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6780 1.5676 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5097 -1.9957 -0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9968 -1.2163 0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4071 1.8438 -0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4645 3.5611 -1.1871 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5328 -4.2020 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2746 -0.1320 0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 2.0813 -0.0099 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4094 1.1151 0.5012 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9382 1.5233 0.2441 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1555 -0.3065 -0.0005 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7022 -0.7243 0.2238 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8576 2.4143 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 -2.5426 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4936 2.5198 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7169 -2.8159 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5281 -2.8267 -1.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7529 1.8212 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5576 -3.3735 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -3.3843 -1.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2892 -3.6578 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 2.5524 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7651 0.4334 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1075 1.8961 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 -0.2231 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1196 0.5083 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4911 2.2645 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4673 1.1399 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7394 1.4323 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4196 -0.3923 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5082 -0.8126 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9072 3.4237 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9824 2.4692 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3322 3.1831 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6639 1.5406 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7779 -1.1557 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2776 -2.6184 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9458 -2.6147 -2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9740 -3.5874 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 -3.6001 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9305 3.6344 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8699 -0.1618 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0166 2.4712 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 -1.3049 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 -4.3279 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1005 -1.0874 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 36 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 38 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
8 23 1 0 0 0 0
8 47 1 0 0 0 0
9 28 1 0 0 0 0
9 48 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
19 40 1 0 0 0 0
20 24 2 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 4-hydroxybenzoate
4.2 InChl
InChI=1S/C19H20O9/c20-11-3-1-10(2-4-11)18(25)26-9-14-15(22)16(23)17(24)19(28-14)27-13-7-5-12(21)6-8-13/h1-8,14-17,19-24H,9H2/t14-,15-,16+,17-,19-/m0/s1
4.3 InChlKey
FTFZXPBVBBJTHV-LVEJAMMSSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C(=O)OC[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC3=CC=C(C=C3)O)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
