3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 30 0 1 0 0 0 0 0999 V2000
0.9416 -0.1470 -0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3632 -1.3167 0.7775 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2672 1.7738 0.3179 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7400 -0.4760 -0.3768 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7351 0.3741 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9275 -0.5776 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3936 -0.3513 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2527 0.1813 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3495 -0.3225 -0.2495 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1591 0.6017 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2041 0.5724 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4398 -0.7513 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6667 0.4392 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7943 0.8974 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7896 1.1464 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 -1.3331 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8609 -1.1094 -1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3258 -1.1112 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3241 -0.8457 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3367 0.6902 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2837 0.9539 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2491 -0.8609 -1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1441 1.3897 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2219 1.0586 0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4028 -1.2497 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4567 -1.5200 0.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3765 -0.1882 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8108 0.9024 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7245 1.2162 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 -0.8631 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6309 -0.8730 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 30 1 0 0 0 0
3 11 2 0 0 0 0
4 13 1 0 0 0 0
4 31 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 12 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-dihydroxypropyl hexanoate
4.2 InChl
InChI=1S/C9H18O4/c1-2-3-4-5-9(12)13-7-8(11)6-10/h8,10-11H,2-7H2,1H3
4.3 InChlKey
RRZWKUGIZRDCPB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(=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
