3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
0.8634 0.8847 -0.5388 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6085 -2.1503 -0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1782 0.4413 0.9542 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 -0.6161 -1.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 -2.7327 -0.0437 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3390 3.4880 0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5585 1.6498 -0.2318 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 -2.1736 0.5748 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6021 -1.2513 0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1038 0.1760 0.0562 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9819 1.1890 0.2963 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3004 -1.5036 -0.4850 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2876 -0.3850 -0.2404 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4259 2.6114 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9790 -0.1395 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7990 -1.0176 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 1.1105 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0341 -0.4237 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3236 0.8427 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4715 -1.4623 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4974 0.2711 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5025 -1.6149 -1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6505 1.1698 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0240 -0.4043 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7138 2.7101 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2649 2.9276 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4245 -1.9558 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8366 0.3663 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5342 -2.6530 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 3.1938 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8914 1.8333 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6665 -1.0235 1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1991 1.3656 0.9330 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 13 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
6 14 1 0 0 0 0
6 30 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one
4.2 InChl
InChI=1S/C11H14O8/c12-3-6-8(14)9(15)10(16)11(18-6)19-7-4-17-2-1-5(7)13/h1-2,4,6,8-12,14-16H,3H2/t6-,8-,9+,10-,11+/m1/s1
4.3 InChlKey
QCBPBADGYXFZSW-ZHVGPZTNSA-N
4.4 Canonical SMILES
C1=COC=C(C1=O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=COC=C(C1=O)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
