3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
-0.4904 -2.0552 -0.8852 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5983 -2.5659 1.4167 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1455 1.3915 -0.8701 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 0.6773 0.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 0.0709 -1.5481 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 -0.3353 0.7542 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2107 0.2956 0.7549 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0067 0.5750 -0.1873 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0261 1.7915 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5266 1.9609 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1799 -1.8136 0.3486 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1023 -0.3628 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5144 0.4216 -0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7152 -1.4113 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4597 0.1420 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2415 1.2177 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6108 -0.2513 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6535 0.1777 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 0.4130 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5188 2.1279 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3082 2.4174 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0050 2.2765 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7335 2.7253 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1990 -2.1911 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8549 0.5545 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8375 -0.5669 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3053 -1.8724 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1242 -2.0525 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0358 2.2587 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2870 2.0354 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9605 0.4336 0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4883 1.6120 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 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
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,4aS,7S,7aS)-1-hydroxy-7-(hydroxymethyl)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C11H16O5/c1-15-10(13)8-5-16-11(14)9-6(4-12)2-3-7(8)9/h5-7,9,11-12,14H,2-4H2,1H3/t6-,7-,9-,11-/m1/s1
4.3 InChlKey
OZPQFFMUTWSZAL-LUQPRHOASA-N
4.4 Canonical SMILES
COC(=O)C1=COC(C2C1CCC2CO)O
4.5 lsomeric SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC[C@@H]2CO)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
