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
4.2510 1.0057 1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0560 -1.4776 -1.5693 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4965 0.6749 -1.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 1.0633 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1925 1.0817 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2302 0.3375 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3800 1.8079 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4591 0.3830 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6275 1.8306 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6529 -0.3331 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1841 0.4607 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 -0.3327 1.1399 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5640 -0.4685 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1873 -1.7866 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0858 -1.0715 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5523 -2.6695 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5588 -0.5055 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7052 2.0958 0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 0.5830 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9204 1.5738 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4615 0.0472 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0374 -0.7077 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4843 0.7887 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6236 1.3475 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0923 2.8441 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7151 1.4285 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 -0.0895 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4043 2.3965 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4133 2.3885 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3781 -1.3667 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8815 0.1754 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4680 -0.0501 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0770 0.6328 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6204 -0.8204 2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6724 -0.6915 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2669 0.0541 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0878 -1.5851 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4851 -2.3226 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9363 -1.0215 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8181 -2.1249 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2776 -2.1720 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9967 -3.6067 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6666 -2.9146 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4096 1.4852 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3620 -1.1208 -2.4303 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
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)
4.3 InChlKey
ATRNZOYKSNPPBF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCC(CC(=O)O)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
