3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
1.4670 -0.3443 0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3880 1.7097 0.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1155 1.4776 -0.1268 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7374 -1.2739 -0.9838 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6279 3.0013 -0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1506 -3.3496 -0.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5892 -2.7427 1.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3031 -0.2753 -1.8812 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7701 -0.3185 0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8689 0.9322 -0.5611 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8321 -0.5425 -0.1587 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7198 1.7133 0.0771 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4326 -1.1169 -0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3851 0.9940 -0.1194 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3217 -2.4659 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8840 1.2083 0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 1.0892 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5190 0.8230 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8310 0.5801 -0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8167 0.3137 1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4727 0.1923 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5813 -0.5145 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9244 -1.0907 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8449 1.0455 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1746 -0.6547 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9133 1.8745 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 -1.2087 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1260 0.9927 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8225 0.9547 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4449 -1.1829 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4905 3.4367 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0560 1.4036 -1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0115 0.9156 2.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0938 -4.2422 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2755 0.5203 -1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3044 0.0150 2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1683 -0.5783 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7894 -2.0703 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5399 -1.2057 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4355 -0.4206 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 29 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 15 2 0 0 0 0
8 22 2 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
22 23 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
4.3 InChlKey
IPROLSVTVHAQLE-BYNIDDHOSA-N
4.4 Canonical SMILES
CC(=O)NC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O
4.5 lsomeric SMILES
CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](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
