3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 47 0 1 0 0 0 0 0999 V2000
3.9702 -1.4433 -0.9491 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3848 0.9117 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3829 -0.9601 0.9968 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2510 -0.3840 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5324 0.4077 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 0.4178 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7715 -0.3842 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2727 -0.3621 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0844 0.3703 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5524 0.4276 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3175 -0.3918 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8731 -0.2727 -0.1302 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5998 0.4011 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1074 0.6018 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8359 -0.3716 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1091 0.4271 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3396 0.0624 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6258 0.5423 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2733 -1.3257 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2003 -0.6432 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5982 0.6506 -1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 1.3575 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0034 1.3665 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 0.6632 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6888 -0.6388 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8029 -1.3326 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2778 -1.2894 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2721 -0.6568 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1903 0.5842 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0342 1.3391 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5043 1.3752 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5595 0.6823 -1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2214 -0.5932 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3723 -1.3620 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8289 -0.6023 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5497 1.3629 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6839 0.6215 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9283 1.6080 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3261 0.6606 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7499 -0.6110 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9038 -1.3223 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0866 1.3696 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9804 -0.1442 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2416 0.6575 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7767 -1.9188 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3714 1.2977 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9604 -0.4278 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5195 0.5161 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 45 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3R)-3-hydroxytetradecanoate
4.2 InChl
InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-14(16)13-15(17)18-2/h14,16H,3-13H2,1-2H3/t14-/m1/s1
4.3 InChlKey
UOZZAMWODZQSOA-CQSZACIVSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(CC(=O)OC)O
4.5 lsomeric SMILES
CCCCCCCCCCC[C@H](CC(=O)OC)O
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
