3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
0.7665 -1.3872 -1.1369 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4677 0.8130 -1.9447 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9860 -1.0607 0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5895 1.7113 1.9078 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6839 -3.6603 -0.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 0.4700 -0.9679 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4633 -0.2094 -0.3616 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7400 0.2526 0.3352 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6381 -0.6266 0.6085 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9038 0.6571 -0.5980 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0294 -0.3946 0.0200 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3478 -2.0819 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5113 1.5202 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3308 2.0002 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 -0.3620 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4206 -2.5175 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5633 2.5143 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3648 1.0959 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 -2.9095 1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 1.3643 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1790 2.8106 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 0.5625 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0905 -0.5016 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5868 -0.1712 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1136 -0.8389 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1862 2.5277 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8529 -0.0650 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4547 -0.4770 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 -1.3435 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 3.4623 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 1.6389 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3344 1.5301 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 -0.0689 -2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2046 -2.5529 2.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3745 -3.9562 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 -0.6541 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4942 3.3633 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1901 2.8848 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1736 3.2363 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 33 1 0 0 0 0
3 11 1 0 0 0 0
3 36 1 0 0 0 0
4 13 2 0 0 0 0
5 16 2 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 18 1 0 0 0 0
11 25 1 0 0 0 0
12 16 1 0 0 0 0
12 19 2 0 0 0 0
13 17 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,5S)-5-[(1S,2S)-2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl]-4-[(1S)-1-hydroxy-3-oxobutyl]-3-methylideneoxolan-2-one
4.2 InChl
InChI=1S/C15H18O6/c1-7(16)6-10(18)11-8(2)14(19)21-13(11)12-9(17)4-5-15(12,3)20/h4-5,10-13,18,20H,2,6H2,1,3H3/t10-,11+,12-,13-,15-/m0/s1
4.3 InChlKey
YDWPOGNXQRGSLE-KBRXKUPHSA-N
4.4 Canonical SMILES
CC(=O)C[C@@H]([C@@H]1[C@H](OC(=O)C1=C)[C@@H]2C(=O)C=C[C@]2(C)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
