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
5.5940 1.7682 -1.0271 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7577 -1.3371 0.7569 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9085 -0.8699 -1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9988 0.5317 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2165 0.1072 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3593 0.3801 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5780 0.3254 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 0.8679 0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7930 -0.1663 -0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8939 0.7146 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1287 0.1499 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1377 1.1153 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3008 -0.4427 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6387 -0.1012 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4939 0.9126 0.0994 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8040 -0.7156 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7366 -0.5197 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0055 -2.7203 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9850 -0.0463 1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1251 1.5824 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2046 0.6520 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1133 -0.9560 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5044 -0.6770 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3268 0.9269 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6969 1.3975 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5732 -0.1734 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4288 1.9220 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6230 0.3070 1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7033 -1.2499 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7776 0.2890 -1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8555 1.3134 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9943 -0.3316 -0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2475 1.2368 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1291 -0.2553 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1291 0.5551 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 2.1766 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2878 -0.0585 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1878 -1.5320 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2970 1.1969 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7672 0.9867 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6512 -0.4671 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7225 -1.8069 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7504 -0.4579 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8391 -0.3469 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5069 1.7128 -1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9980 -3.2593 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9872 -2.8453 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2174 -3.1276 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 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 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 39 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 2-hydroxytetradecanoate
4.2 InChl
InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14,16H,3-13H2,1-2H3
4.3 InChlKey
ATFSJSYRBAGGIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCC(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
