3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 1 0 0 0 0 0999 V2000
1.1701 -0.6261 0.7994 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0885 1.6763 0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4955 -2.3258 0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8775 0.7268 0.4077 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0861 1.1529 -0.4027 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4182 0.7328 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6008 0.2602 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5808 -0.1379 -1.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8939 0.2381 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1139 -1.1666 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1084 -0.2411 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3911 -0.2894 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7725 1.3251 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8708 1.9210 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 1.7448 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3301 0.0733 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7255 0.9238 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 -0.7463 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6695 -0.1684 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0978 -0.3409 -1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7593 -0.4158 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0947 1.2444 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2605 0.4204 1.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9076 -1.2421 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7297 2.4856 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2883 -0.9731 -1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6446 0.7027 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2234 -0.6372 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 5 1 0 0 0 0
2 25 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 15 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
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,5R)-4-hydroxy-5-pentyloxolan-2-one
4.2 InChl
InChI=1S/C9H16O3/c1-2-3-4-5-8-7(10)6-9(11)12-8/h7-8,10H,2-6H2,1H3/t7-,8+/m0/s1
4.3 InChlKey
NVARDNCEKDHHJR-JGVFFNPUSA-N
4.4 Canonical SMILES
CCCCC[C@@H]1[C@H](CC(=O)O1)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
