3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 1 0 0 0 0 0999 V2000
3.8239 -1.9982 0.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3267 1.2098 -0.4071 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9635 -0.6050 0.8650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1963 -0.4518 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4084 0.3017 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1125 0.1954 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7490 -0.2801 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3624 -0.5256 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9599 0.4883 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 0.1113 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2704 -0.1770 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8978 -0.6651 -0.4132 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4818 0.6062 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7859 -0.0689 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1784 -0.0448 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5151 1.9039 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 -1.4960 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2355 -0.4584 -1.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 0.2936 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3530 1.3525 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1379 0.2148 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1390 1.2395 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8104 -1.3260 0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7820 -0.2881 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3474 -0.5346 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3168 -1.5717 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9117 0.5341 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9289 1.5204 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 0.1358 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 1.1519 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3093 -0.2461 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3054 -1.2016 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9391 -0.7019 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4393 0.6943 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4644 1.6233 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8747 -0.1457 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6386 0.5085 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8491 -1.0769 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 -2.4968 -0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5097 2.8858 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4015 1.3551 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5307 2.0440 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 39 1 0 0 0 0
2 15 1 0 0 0 0
2 16 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 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-hydroxydodecanoate
4.2 InChl
InChI=1S/C13H26O3/c1-3-4-5-6-7-8-9-10-11-12(14)13(15)16-2/h12,14H,3-11H2,1-2H3
4.3 InChlKey
NHEBEMJQYBPWNA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCC(C(=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
