3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
4.2884 1.4469 -0.9316 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7693 0.5144 1.4124 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6744 -1.3944 1.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5028 -0.3606 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2895 0.6067 -0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6816 -2.3080 -0.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4789 -0.5700 -0.1496 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2105 2.1649 0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8747 -0.0914 0.1225 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2494 -0.7160 -0.0340 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9199 0.9978 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7270 -1.0718 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0891 0.4902 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6330 -1.1016 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 -0.2438 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1101 -0.8103 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7058 1.1286 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2447 -0.0045 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8405 1.9343 0.2897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1099 1.3678 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5286 -1.9792 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2880 -1.3958 -0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6868 0.6357 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2801 1.8521 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7500 -1.8198 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7965 -1.5812 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8973 0.9419 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5557 -1.7620 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1610 -1.8812 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7370 1.6108 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7215 3.0021 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9249 3.0833 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5858 -2.2571 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1090 -2.5319 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0672 -2.2601 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 10 1 0 0 0 0
3 28 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 13 2 0 0 0 0
6 14 2 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
8 20 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
14 15 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
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,4S)-3,4-dihydroxy-5-oxooxolan-3-yl]methyl 4-hydroxy-3-methoxybenzoate
4.2 InChl
InChI=1S/C13H14O8/c1-19-9-4-7(2-3-8(9)14)11(16)20-5-13(18)6-21-12(17)10(13)15/h2-4,10,14-15,18H,5-6H2,1H3/t10-,13+/m1/s1
4.3 InChlKey
XDFVRGIAOTYYJE-MFKMUULPSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(=O)OC[C@@]2(COC(=O)[C@H]2O)O)O
4.5 lsomeric SMILES
-
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
