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
-0.9952 -0.8073 -0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9604 1.9217 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9984 -0.6725 1.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2631 0.6931 0.4437 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 2.8388 -0.5206 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0454 -3.4348 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6419 -0.3889 -0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7885 1.1422 0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1613 -0.3368 0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7162 1.5109 -0.7660 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9100 -1.2255 0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5380 0.5363 -0.7260 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2480 -2.6879 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5985 0.4245 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 -0.8441 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5322 1.4220 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3733 -1.1180 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8934 1.1482 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3139 -0.1218 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4576 1.3880 1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7411 -0.4965 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1672 1.4997 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3975 -1.1791 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0854 0.7688 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7226 -2.8118 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9102 -3.0996 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5773 1.7707 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8407 -0.2010 1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8195 2.8455 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4864 -3.0868 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3016 -1.6407 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2087 2.4125 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6951 -2.1104 -0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 1.9330 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1476 0.4123 0.1359 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 8 1 0 0 0 0
2 27 1 0 0 0 0
3 9 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 10 1 0 0 0 0
5 29 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 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 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12+/m1/s1
4.3 InChlKey
BJRNKVDFDLYUGJ-ZIQFBCGOSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
