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
-0.9809 -0.9352 -1.1085 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2824 0.9952 -0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9921 1.3952 0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0039 -0.8578 1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9357 2.6135 -1.1427 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1674 -3.3246 -0.0683 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5688 -0.3008 -0.3968 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6721 1.3407 2.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6607 0.8878 0.3722 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7023 -0.6248 0.5983 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1246 1.2081 -1.0216 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3637 -1.2781 0.2283 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8156 0.4703 -1.3068 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4315 -2.8014 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5036 0.4183 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4926 0.3270 0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9619 -0.1726 -1.9632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2377 -0.6017 -1.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5869 0.7493 1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8723 0.4917 2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0637 1.3896 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5112 -1.0642 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8788 0.9164 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5751 -0.9504 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6007 0.6304 -2.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1727 -3.2003 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 -3.1499 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2635 1.3003 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9173 -0.5650 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 2.8725 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0418 -2.9970 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4601 -0.2852 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0001 -1.1095 -2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0605 -0.5839 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7638 0.8809 3.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7108 0.9995 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 28 1 0 0 0 0
4 10 1 0 0 0 0
4 29 1 0 0 0 0
5 11 1 0 0 0 0
5 30 1 0 0 0 0
6 14 1 0 0 0 0
6 31 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 19 2 0 0 0 0
9 10 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 14 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
20 34 1 0 0 0 0
20 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
1-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-2-yl]ethanone
4.2 InChl
InChI=1S/C12H16O8/c1-5(14)11-6(2-3-18-11)19-12-10(17)9(16)8(15)7(4-13)20-12/h2-3,7-10,12-13,15-17H,4H2,1H3/t7-,8-,9+,10-,12+/m1/s1
4.3 InChlKey
RRYYNIJTMYUJDC-GPTQDWHKSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C=CO1)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
CC(=O)C1=C(C=CO1)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
