3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 62 0 1 0 0 0 0 0999 V2000
1.2762 1.0318 1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5285 1.4862 0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 1.3220 1.4071 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7948 3.7599 -0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1942 4.0688 -1.8902 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7219 -3.2308 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0091 -4.1366 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8535 -2.4463 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 -5.0128 -0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6217 -1.5397 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1772 -4.2654 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7902 -0.4749 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0403 -3.3179 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1446 0.5386 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1345 -2.6162 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 1.6236 0.8374 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9869 -1.7124 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0958 -0.9735 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9915 -0.1288 -0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7916 2.6605 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4641 2.6792 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1171 0.5904 0.0540 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1263 1.6210 1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 3.5643 -0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 3.5188 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0468 1.3903 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9990 -2.5293 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1253 -3.8334 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5717 -3.5260 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7439 -4.7947 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5658 -3.1529 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4537 -1.8517 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4622 -5.6203 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4012 -5.7172 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4297 -1.0460 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1083 -2.1674 1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2583 -3.7156 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8375 -5.0186 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0300 -0.9533 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4576 0.0596 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4015 -2.5558 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4992 -3.8863 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4418 0.0156 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9224 0.9811 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6764 -2.0189 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7748 -3.3649 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0451 2.0720 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4395 -2.3187 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3407 -0.9754 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6364 -0.3361 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7157 -1.7069 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3641 0.6149 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4280 -0.7700 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7048 -0.1446 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4965 2.1780 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8239 1.8878 -0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5298 0.7454 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1790 2.9193 -1.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 4.3617 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2471 3.9351 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2511 1.8995 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3524 4.3648 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 22 1 0 0 0 0
2 61 1 0 0 0 0
3 23 2 0 0 0 0
4 24 1 0 0 0 0
4 62 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 20 1 0 0 0 0
16 47 1 0 0 0 0
17 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 22 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 21 2 0 0 0 0
20 24 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(14S)-14-hydroxypentadecyl]-4-methyl-5-oxo-2H-furan-3-carboxylic acid
4.2 InChl
InChI=1S/C21H36O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h16,18,22H,3-15H2,1-2H3,(H,23,24)/t16-,18-/m0/s1
4.3 InChlKey
RJNPNSFGRBJXHX-WMZOPIPTSA-N
4.4 Canonical SMILES
CC1=C([C@@H](OC1=O)CCCCCCCCCCCCC[C@H](C)O)C(=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
