3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 1 0 0 0 0 0999 V2000
3.2906 -1.0590 0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7575 0.6590 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9531 -1.1270 -0.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8364 -0.2718 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5818 0.6055 -0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1381 0.5309 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7225 -0.1987 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3928 -0.3465 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 0.6737 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6916 0.4592 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2669 -0.1589 -0.2281 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9448 -0.4192 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5039 0.7434 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2406 0.3856 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4941 -0.4751 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7981 -0.0427 -0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0475 0.0417 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8527 -0.8654 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 -0.9828 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6093 1.2905 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 1.2275 0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1114 1.1356 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 1.2319 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7150 -0.9192 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7545 -0.7822 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3282 -1.0497 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4247 -0.9484 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9694 1.4135 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9511 1.2233 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7642 1.1515 -0.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6520 1.0728 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2760 -0.7598 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9879 -1.0256 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8694 -1.1186 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5132 1.4472 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4823 1.3149 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2211 0.9552 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2979 1.1166 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4902 -1.1973 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5662 -1.0277 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3872 0.1497 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2881 -0.5308 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4491 -0.0867 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9852 -0.9205 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7155 0.6996 1.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 42 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 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 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-hydroxytridecanoate
4.2 InChl
InChI=1S/C14H28O3/c1-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17-2/h13,15H,3-12H2,1-2H3
4.3 InChlKey
MBIWBGYNTOAAKH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCC(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
