3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 1 0 0 0 0 0999 V2000
-1.1126 1.5220 1.6140 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 1.9663 -0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8650 -1.2880 0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2737 -0.5467 -0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0804 -1.4871 0.9677 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9896 0.5813 0.5481 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2441 0.6734 -0.3415 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3039 0.8581 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5330 0.4223 0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5495 0.3272 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7099 0.0564 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8471 0.5593 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0038 -0.2386 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1254 0.0305 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3790 0.2412 -0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2405 -0.5212 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6466 -0.3545 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5075 -0.7786 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9227 -0.1454 -0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7146 -1.0768 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1267 -0.8011 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9524 -0.4215 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1496 -0.0627 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 1.9363 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 0.3755 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7975 1.3125 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3770 -0.4048 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6411 0.8051 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4328 -0.7485 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4479 -0.8219 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8997 0.8770 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7456 0.0922 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9636 1.6359 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2248 0.6161 0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8317 -1.0958 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0029 -1.0409 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2587 0.5216 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5282 1.3157 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2255 -0.2099 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4122 0.3305 -1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0387 -1.3905 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4889 -1.4303 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7855 0.0752 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3462 -1.6180 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7268 0.0895 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 1.3805 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0414 1.9386 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7951 -0.5671 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1251 0.9275 -0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5413 -1.9767 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9153 -0.2381 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6053 -1.4736 -0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0493 -0.9770 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 46 1 0 0 0 0
2 7 1 0 0 0 0
2 47 1 0 0 0 0
3 20 1 0 0 0 0
3 52 1 0 0 0 0
4 21 1 0 0 0 0
4 53 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 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
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
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9,10,16-trihydroxyhexadecanoic acid
4.2 InChl
InChI=1S/C16H32O5/c17-13-9-5-4-7-11-15(19)14(18)10-6-2-1-3-8-12-16(20)21/h14-15,17-19H,1-13H2,(H,20,21)
4.3 InChlKey
MEHUJCGAYMDLEL-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCCC(C(CCCCCCO)O)O)CCCC(=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
