3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 1 0 0 0 0 0999 V2000
-1.5747 1.2764 0.7113 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 -0.8700 0.1375 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1601 1.1997 -0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 0.2342 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3967 -0.5133 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1993 -0.5827 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6350 0.3634 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 0.1898 -0.2104 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9168 -0.4072 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 -0.7211 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1570 0.4567 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4344 -0.3154 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0339 0.0123 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3726 -0.3230 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0646 0.6236 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0616 1.1092 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4009 -0.9203 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4434 -1.3704 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1660 -0.9691 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1850 -1.4520 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5669 1.2469 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6662 0.7216 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5535 0.6086 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8904 -0.7463 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 -1.3033 -0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7086 -1.5546 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6724 -1.1159 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1792 0.8114 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1171 1.3422 0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4590 -0.6592 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3084 0.3216 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5207 -1.1893 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5114 0.9117 1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5536 0.0661 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5084 0.4630 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0876 -1.1255 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 33 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-hydroxydecanoate
4.2 InChl
InChI=1S/C11H22O3/c1-3-4-5-6-7-8-10(12)9-11(13)14-2/h10,12H,3-9H2,1-2H3
4.3 InChlKey
UBVACUZVNTVHTE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCC(CC(=O)OC)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
