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
0.3957 0.5576 -0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8050 -1.4424 -0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9080 -1.3793 -0.9452 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9767 1.2980 0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6196 -2.8786 0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0798 0.5358 0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2348 3.1987 0.6822 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7130 1.7117 -1.0924 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9009 -0.8470 -0.0833 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8012 0.6560 -0.3445 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5706 -1.5466 -0.3621 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5749 1.2484 0.3539 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4074 -0.8183 0.3113 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3884 2.7235 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9369 -0.8189 0.4760 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7645 -0.8185 1.9881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1997 -1.4630 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9931 -0.5994 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2861 0.6823 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2344 -1.0466 0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7534 0.8356 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4027 -1.6270 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6621 1.1618 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5432 -0.9226 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2348 2.8699 -1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2444 3.3247 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7355 -0.9057 -0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 1.1504 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7775 -2.8299 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4099 -1.7848 2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0878 -0.0292 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 -0.5983 2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4444 -2.5020 0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5172 2.6514 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9657 -0.7799 -1.0060 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 27 1 0 0 0 0
4 10 1 0 0 0 0
4 28 1 0 0 0 0
5 11 1 0 0 0 0
5 29 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 14 1 0 0 0 0
7 34 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 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 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 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuran-2-one
4.2 InChl
InChI=1S/C11H16O8/c1-11(3-2-6(13)18-11)19-10-9(16)8(15)7(14)5(4-12)17-10/h2-3,5,7-10,12,14-16H,4H2,1H3/t5-,7-,8+,9-,10+,11?/m1/s1
4.3 InChlKey
JZQKZQUAXUPXEV-YMBNTVGMSA-N
4.4 Canonical SMILES
CC1(C=CC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
4.5 lsomeric SMILES
-
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
