3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 1 0 0 0 0 0999 V2000
3.9522 1.2264 -1.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1831 -2.1422 0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6108 0.0464 -0.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1146 0.0671 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0421 0.8234 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4866 0.4399 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3855 0.4310 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6478 -0.2623 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5464 1.1645 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0232 0.1562 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9319 0.8316 0.0724 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2264 -0.5295 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5723 -0.0293 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3335 -0.6394 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7319 -0.7346 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8171 -0.8492 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9591 -1.0123 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1094 0.2712 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0544 0.6068 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1143 1.9029 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5120 0.1959 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6235 1.5254 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3732 0.6642 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 -0.6521 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5347 -1.3476 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 -0.0467 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3754 2.2442 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5409 0.9368 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1282 1.2416 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0569 -0.0354 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6682 1.4520 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1502 -1.6118 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1794 -0.3682 -1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6574 1.0508 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6345 -0.1983 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8357 -1.2252 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0574 -1.0310 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6918 -1.8149 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6849 -0.3635 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7145 -0.5580 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7466 2.1761 -1.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1509 -2.2667 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 41 1 0 0 0 0
2 16 1 0 0 0 0
2 42 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxytridecanoic acid
4.2 InChl
InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)
4.3 InChlKey
CWSNHZHHWHLJIM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCC(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
