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
-4.2711 -1.4539 0.9245 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7639 -0.5101 -1.4161 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6908 1.3953 -1.1050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5045 0.3666 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2843 -0.6207 0.1944 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6826 2.3123 0.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4776 0.5660 0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2048 -2.1686 -0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 0.1009 -0.1298 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2538 0.7156 0.0419 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9052 -0.9972 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7279 1.0794 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0828 -0.4983 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6323 1.1058 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8388 0.2462 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1090 0.8107 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7021 -1.1258 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2425 0.0030 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8356 -1.9335 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1058 -1.3691 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5296 1.9752 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2900 1.3911 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2631 -1.8467 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6652 -0.6421 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7974 1.5888 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7497 1.8275 -0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8846 -0.9221 -1.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5733 1.7564 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1615 1.8816 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7327 -1.6066 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 -3.0011 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9177 -3.0864 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5872 2.2511 0.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1127 2.5286 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0667 2.2571 1.3198 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
[(3R,4R)-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+/m0/s1
4.3 InChlKey
XDFVRGIAOTYYJE-GXFFZTMASA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C(=O)OCC2(COC(=O)C2O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)C(=O)OC[C@]2(COC(=O)[C@@H]2O)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
