3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 27 0 1 0 0 0 0 0999 V2000
0.4111 -0.1812 -0.1561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8511 -1.3066 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2252 -0.3064 -0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8877 1.6628 0.3298 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2695 0.1753 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9113 -0.4874 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4146 -0.8056 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 -0.2536 -0.2441 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5944 0.6083 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7681 0.4805 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1103 0.5533 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7685 -0.1394 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3729 1.0386 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3277 0.5628 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8515 -0.8722 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7864 -1.3191 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3328 -1.6548 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3488 -1.2056 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7804 -0.7376 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5699 1.4397 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6089 1.0065 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1999 0.9672 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1521 1.3678 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8947 0.6938 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5729 -0.8591 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8801 0.2462 1.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 -0.9027 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0260 0.2357 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 27 1 0 0 0 0
3 11 1 0 0 0 0
3 28 1 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 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
4. 国际命名与标识
4.1 IUPAC Name
2,3-dihydroxypropyl pentanoate
4.2 InChl
InChI=1S/C8H16O4/c1-2-3-4-8(11)12-6-7(10)5-9/h7,9-10H,2-6H2,1H3
4.3 InChlKey
WGCRBZNYMUSMEV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC(=O)OCC(CO)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
