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
-0.4932 -2.2867 -0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3757 2.4722 0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8568 -2.3336 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7103 0.7743 0.7219 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1083 -0.2712 -1.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3887 -0.2936 0.5188 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0128 0.3647 0.5329 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1041 0.3957 -0.6573 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6680 1.8530 -0.4850 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1853 1.7521 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3171 -1.8224 0.4204 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0206 -0.4732 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6150 0.2018 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7212 -1.6570 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3970 0.0044 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0337 1.3196 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8973 -0.0269 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3337 0.4860 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7108 0.0191 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8356 2.4421 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1237 2.5479 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4145 1.8491 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 -2.2433 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0545 0.4731 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0873 0.8171 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 -0.8421 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 -2.2564 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0391 3.3805 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1885 -1.7308 2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 1.9123 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1724 1.9730 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7749 0.5148 0.7208 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 9 1 0 0 0 0
2 28 1 0 0 0 0
3 11 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 10 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 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
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 15 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
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,6S,7R,7aS)-1,6-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
4.2 InChl
InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1
4.3 InChlKey
XWOHZIIPBYAMJX-KHBMLBSESA-N
4.4 Canonical SMILES
CC1C(CC2C1C(OC=C2C(=O)OC)O)O
4.5 lsomeric SMILES
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)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
