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
4.5646 -1.5772 -0.9678 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9023 1.7837 0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6554 1.0321 -1.3508 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5353 -0.6535 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7525 0.2455 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7985 0.0384 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0537 -0.4933 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0109 -0.8821 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3057 0.3692 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3137 -0.1457 0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6385 -0.3110 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5446 -1.0405 0.3528 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8934 0.5337 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1856 -0.1661 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8672 -0.3288 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3999 0.7147 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1074 0.8812 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6231 -1.5463 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 -1.0012 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7693 0.5813 1.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6719 1.1408 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9073 0.9049 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7774 0.4265 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0206 -0.8492 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1353 -1.3825 0.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 -1.7534 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0387 -1.2536 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2112 1.2685 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3399 0.7159 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3778 0.7311 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2816 0.2194 1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7184 -1.2317 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6160 -0.6216 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4590 -1.8946 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9492 0.7957 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7968 1.4763 -0.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1389 -0.4222 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2976 -1.1043 0.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8752 -0.0139 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7094 -1.0103 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3315 1.6484 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3137 0.1966 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4916 0.9634 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3344 -2.1676 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0688 2.5735 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 44 1 0 0 0 0
2 17 1 0 0 0 0
2 45 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 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
11 33 1 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-hydroxytetradecanoic acid
4.2 InChl
InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/t13-/m1/s1
4.3 InChlKey
ATRNZOYKSNPPBF-CYBMUJFWSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(CC(=O)O)O
4.5 lsomeric SMILES
CCCCCCCCCCC[C@H](CC(=O)O)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
