3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 1 0 0 0 0 0999 V2000
3.6300 -2.2023 0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 2.0103 -0.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8534 0.5375 1.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 -0.9137 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 -0.9469 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3184 -0.3235 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3563 -1.4444 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6290 -0.2920 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6435 -1.5898 -0.4750 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8077 0.2734 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1976 -0.2865 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0704 0.3491 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2358 0.9453 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4894 0.7714 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 3.1121 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 -0.3130 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3931 -1.9295 0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3263 0.0617 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 -1.5902 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4698 -0.9097 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0667 0.6965 -0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5326 -0.7948 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 -2.4259 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 -1.3087 0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4804 0.3093 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4598 -2.2871 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9932 -0.3552 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5528 1.2751 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1432 -0.4823 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4849 0.1146 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3435 -0.6535 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8804 0.9618 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4727 0.3398 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1279 0.9885 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0062 1.9624 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7678 -1.6317 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4164 4.0370 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6391 3.0886 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9232 3.0887 1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 36 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-hydroxyundecanoate
4.2 InChl
InChI=1S/C12H24O3/c1-3-4-5-6-7-8-9-11(13)10-12(14)15-2/h11,13H,3-10H2,1-2H3
4.3 InChlKey
ODWHGFYACOPLGF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC(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
