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
-3.0354 2.0331 0.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6119 -1.1950 -0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6397 -0.4578 1.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 0.4849 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 0.1570 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 0.5979 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3003 0.1062 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 0.9919 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4354 -0.2306 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1113 1.0776 -0.2952 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7882 -0.2443 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9228 -0.5465 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4909 -0.2584 0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 -2.5159 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 1.4326 -1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 -0.2815 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7622 -0.8076 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9974 0.9098 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8111 -0.3657 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5138 1.3323 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2614 -0.6449 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4955 1.0747 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 0.2834 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5218 1.9747 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4560 0.5078 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2502 -1.2094 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8941 1.3933 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7820 -0.9972 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9704 0.7275 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9769 0.2088 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8803 -0.5527 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7878 -1.5263 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9311 2.1413 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0098 -3.1608 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9109 -2.5142 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 -2.9019 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 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
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 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 2-hydroxydecanoate
4.2 InChl
InChI=1S/C11H22O3/c1-3-4-5-6-7-8-9-10(12)11(13)14-2/h10,12H,3-9H2,1-2H3
4.3 InChlKey
HHHKXSXAGVRUSM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC(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
