3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 1 0 0 0 0 0999 V2000
4.7490 1.1531 -1.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8199 -1.4416 1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0032 -1.4961 -0.9942 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4814 0.1315 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8202 0.5614 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7303 0.7442 0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0270 -0.1110 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3672 0.3370 0.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0975 0.3996 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5340 -0.4155 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2697 1.0211 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8756 0.0536 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6273 0.6382 0.0729 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0356 -0.7147 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 -0.8608 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4580 0.4146 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3993 -0.9616 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9205 1.6503 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8240 0.3261 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7161 0.4268 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6183 1.8359 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0141 0.1046 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9298 -1.1987 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1185 0.7334 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1957 -0.6921 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4903 1.4159 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3703 0.1614 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5178 -0.2613 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4170 -1.4919 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1630 2.1125 0.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2230 0.7106 1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8912 -0.0814 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0079 1.1239 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4298 1.0839 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0676 -0.5767 -1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9504 -1.7861 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9850 -0.3626 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6635 0.9983 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9493 -2.4125 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 38 1 0 0 0 0
2 15 1 0 0 0 0
2 39 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 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 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxydodecanoic acid
4.2 InChl
InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11,13H,2-10H2,1H3,(H,14,15)
4.3 InChlKey
YDZIJQXINJLRLL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCC(C(=O)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
