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
-1.1506 -1.9919 -0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8886 1.2869 -1.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 1.4358 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0773 -0.9418 -0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 0.5386 -0.3243 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9372 -0.7547 -0.1915 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2133 -0.3627 0.5730 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9586 1.6449 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3879 1.1195 0.2331 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2946 0.3978 0.2851 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1480 -1.8710 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 -1.2342 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 -0.8821 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1634 1.6151 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 0.7581 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 -1.0791 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0313 -0.4471 1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8285 2.5959 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6783 1.7866 1.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0624 1.6266 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2449 0.2939 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6624 -2.8292 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0140 -1.7140 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6132 -1.2300 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 -0.8817 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2334 -2.2720 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3106 1.7487 -1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 2.5314 0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9141 2.2415 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9134 0.7627 0.0759 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 29 1 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 7 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 12 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
10 13 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
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 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
(4S,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
4.2 InChl
InChI=1S/C10H16O4/c1-5-8-4-14-10(13)7(3-11)6(8)2-9(5)12/h5-9,11-12H,2-4H2,1H3/t5-,6-,7-,8-,9+/m1/s1
4.3 InChlKey
DYRWCEDTDIXFOD-OKNNCHMLSA-N
4.4 Canonical SMILES
CC1C(CC2C1COC(=O)C2CO)O
4.5 lsomeric SMILES
C[C@H]1[C@H](C[C@H]2[C@@H]1COC(=O)[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
