3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
0.4464 -0.3656 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0711 1.4236 -0.0793 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6763 2.2178 0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3427 2.0014 -1.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9888 -0.5794 0.8202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8195 -2.9427 0.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9819 -2.6266 -1.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 1.3867 0.5690 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8684 -0.0522 0.1113 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2757 1.9023 0.0458 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6494 -0.9275 0.4052 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1636 0.9255 0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7517 -2.2369 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 0.6732 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9547 0.1573 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5549 0.4263 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0888 -0.6054 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5765 0.4112 -2.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6892 -0.3365 1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 -0.8524 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6293 1.4323 1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0679 2.9113 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1288 -0.0715 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5188 -1.1319 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1138 0.8570 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4866 3.1248 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3186 1.1028 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7777 -0.5689 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 0.8345 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9039 -3.8070 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6972 -1.0147 -1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5529 1.4873 -2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5904 -0.0151 -2.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2888 -0.0388 -2.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 -0.5252 2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3397 -1.4455 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 26 1 0 0 0 0
4 10 1 0 0 0 0
4 27 1 0 0 0 0
5 9 1 0 0 0 0
5 28 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 21 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 22 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 2 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(2-methylphenoxy)oxane-2-carboxylic acid
4.2 InChl
InChI=1S/C13H16O7/c1-6-4-2-3-5-7(6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10-,11?,13+/m1/s1
4.3 InChlKey
UPSZSICMSBXXRN-YWNZWZMFSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1OC2C(C(C(C(O2)C(=O)O)O)O)O
4.5 lsomeric SMILES
CC1=CC=CC=C1O[C@@H]2[C@@H]([C@@H]([C@H](C(O2)C(=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
