3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
1.3571 -5.1427 0.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 2.1144 0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8185 2.7615 1.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 3.7226 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1875 2.7611 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8711 3.2554 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 1.3684 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0625 3.0761 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 -2.6285 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6442 -3.8515 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8290 -2.6143 -0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1873 0.4163 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8885 -3.8213 -0.1694 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3701 2.6134 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5433 -1.4002 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7314 0.0241 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5015 -2.8837 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0490 -1.4139 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9098 -0.9858 1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3224 -1.8763 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2080 2.5093 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3935 1.9956 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2896 4.6925 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7860 3.8977 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1904 3.1978 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7995 2.6830 0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3726 4.0078 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8631 2.3273 -2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7175 1.4637 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3094 0.9132 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5473 2.3402 0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0464 4.0232 0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0397 -2.5923 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9047 -1.7138 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0101 -4.7559 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9688 -3.9484 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2328 -3.5234 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0808 -2.6746 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 0.8701 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3650 -0.4861 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2013 -3.5790 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 1.6282 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8616 3.3255 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3341 -1.3526 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1317 -0.4866 -0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1054 0.6454 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2623 -3.0619 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5039 -0.5249 -1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5001 -2.2982 -1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2925 -1.4199 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6641 -1.1448 2.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5460 -1.7196 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3258 -5.1369 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0439 1.2425 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5256 2.9637 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3562 1.6734 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 53 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 21 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 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 12 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 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 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 19 2 0 0 0 0
16 46 1 0 0 0 0
17 20 2 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (9Z,11E,13S)-13-hydroxyoctadeca-9,11-dienoate
4.2 InChl
InChI=1S/C19H34O3/c1-3-4-12-15-18(20)16-13-10-8-6-5-7-9-11-14-17-19(21)22-2/h8,10,13,16,18,20H,3-7,9,11-12,14-15,17H2,1-2H3/b10-8-,16-13+/t18-/m0/s1
4.3 InChlKey
ZVMLLPSSQZSZOA-QGWXGPBYSA-N
4.4 Canonical SMILES
CCCCCC(C=CC=CCCCCCCCC(=O)OC)O
4.5 lsomeric SMILES
CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)OC)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
