3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
-1.0096 1.9362 -0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 -2.8462 -0.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8812 1.1737 0.5751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9806 -1.5521 0.6954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1444 -0.1166 -0.7944 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5472 -0.5109 -0.3068 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2258 1.3959 -0.9493 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9279 0.6426 0.6346 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4063 1.8827 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0104 -0.3241 0.1822 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6398 -1.8902 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7640 0.9774 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4175 0.7279 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8982 -1.4962 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0713 -0.5876 -1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 -0.4945 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3585 1.6905 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 0.5451 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1291 2.6772 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1826 2.2791 -0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6759 -0.4270 1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0097 -1.9821 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 -2.1120 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0093 0.7884 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6375 1.6157 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 -0.1485 1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3523 -2.4419 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 -1.3720 -1.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3024 -3.7204 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 -2.3051 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 29 1 0 0 0 0
3 12 2 0 0 0 0
4 14 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
13 24 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
14 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aS,4R,5S,6aS)-3,4-bis(hydroxymethyl)-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
4.2 InChl
InChI=1S/C10H16O4/c1-5-2-8-9(6(5)3-11)7(4-12)10(13)14-8/h5-9,11-12H,2-4H2,1H3/t5-,6+,7-,8-,9-/m0/s1
4.3 InChlKey
FNYPTQQTJGQJNF-BGKGJTHRSA-N
4.4 Canonical SMILES
CC1CC2C(C1CO)C(C(=O)O2)CO
4.5 lsomeric SMILES
C[C@H]1C[C@H]2[C@@H]([C@@H]1CO)[C@@H](C(=O)O2)CO
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
