3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
1.1409 -0.4074 1.7458 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1091 0.0614 -0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4057 -1.7816 2.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5162 -0.5363 1.3595 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6998 -2.0168 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7891 0.3150 0.1341 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7852 -2.6298 2.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6217 1.8200 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6990 -1.6006 2.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4449 2.6272 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2515 2.9039 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 2.4435 -0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6260 3.4530 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4372 3.1403 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 1.7722 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4200 1.5926 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3246 -0.2170 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0437 0.7053 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7500 -2.4617 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8919 -1.5322 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2095 -2.5173 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2570 -2.5868 -1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0378 -0.3701 -2.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 -1.6566 -2.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2817 -0.5202 -4.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1430 -0.2103 2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 -2.3457 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3525 -2.2989 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0944 0.0230 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2772 -2.7307 3.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3872 -3.5901 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5104 2.2081 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 2.0070 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3438 2.9913 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1335 -0.8458 -0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 3.5011 -2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0510 1.4521 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7598 2.3340 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4001 4.5038 -0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7938 3.9636 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 1.6262 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4009 0.9817 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0194 2.2133 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0214 -0.4277 -1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4734 0.2905 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1266 0.6285 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1836 -3.3277 -2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1519 -1.5939 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1744 -1.7094 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9839 -3.4176 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 -3.4976 -1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8260 0.0256 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8303 0.3775 -2.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6089 -1.8457 -2.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5943 -0.8603 -4.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0917 -1.2385 -4.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5961 0.4423 -4.8134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 35 1 0 0 0 0
3 9 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
10 11 2 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 2 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-5-[(1R,3Z,6Z,9Z,12Z,15Z)-1-hydroxyoctadeca-3,6,9,12,15-pentaenyl]oxolan-2-one
4.2 InChl
InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22(24)25-21/h3-4,6-7,9-10,12-13,15-16,20-21,23H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-/t20-,21+/m1/s1
4.3 InChlKey
PCOBNCGOHMJRLU-VSHOBBMYSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCC(C1CCC(=O)O1)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@H]([C@@H]1CCC(=O)O1)O
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
