3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 0 0 0 0 0 0999 V2000
9.9393 0.4695 -0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9303 -0.6122 -0.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8750 1.3978 -0.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1526 -0.4944 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1559 0.3020 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4055 0.3842 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 -0.5215 0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6769 -0.4679 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7192 0.3299 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9666 0.3592 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 -0.5480 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2729 -0.4414 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2847 0.2428 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5289 0.4360 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5427 -0.6197 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8090 -0.3912 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8259 0.1749 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1820 -1.1649 -0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1542 -1.1327 0.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1718 0.9090 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1548 1.0097 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3953 1.0321 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4019 1.0373 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4751 -1.1976 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 -1.1544 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 -1.1212 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6729 -1.1235 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7294 0.9977 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7228 0.9632 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 0.9910 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9403 1.0427 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9492 -1.1859 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9566 -1.2195 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3029 -1.1323 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2746 -1.0570 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2747 0.9542 -0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3323 0.8484 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5218 1.1193 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5279 1.0757 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5052 -1.2157 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5815 -1.3004 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8675 -1.0362 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8485 -1.0169 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7294 -0.0973 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7567 -0.0836 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 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 14 1 0 0 0 0
12 34 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 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 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
4. 国际命名与标识
4.1 IUPAC Name
14-hydroxytetradecanoic acid
4.2 InChl
InChI=1S/C14H28O3/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14(16)17/h15H,1-13H2,(H,16,17)
4.3 InChlKey
JOSXCARTDOQGLV-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCCCCCC(=O)O)CCCCCCO
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
