3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 1 0 0 0 0 0999 V2000
-0.0767 -1.8722 1.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4972 -4.7020 1.0171 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0646 -0.2494 0.3904 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8693 1.8529 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7700 2.9259 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 2.7860 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5976 1.7018 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5473 4.0008 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0735 1.8967 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9023 -2.5157 0.0829 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3671 -3.9345 -0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0208 3.8502 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3554 -2.5196 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1044 -3.9823 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 0.6638 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6419 2.6624 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9877 -1.1647 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3746 -3.2758 -1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 0.3819 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1500 1.5696 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0745 -0.9343 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3629 0.8584 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8965 3.1128 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 3.8092 0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0886 1.8829 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8541 2.6238 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4936 1.5202 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 0.8160 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4522 4.1439 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1479 4.9035 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 -1.9358 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1744 2.1043 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4659 2.7743 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9862 -4.4230 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5680 4.7512 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1143 3.7684 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9365 -3.2721 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3907 -2.7793 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 -3.5646 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4063 -5.0336 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5407 -0.2026 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8029 0.4553 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6704 2.7092 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5199 -0.3491 0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7208 -3.6555 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2258 -2.1955 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4117 -3.4417 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8056 0.2887 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8220 0.5551 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1359 1.5359 1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5240 -1.7774 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3398 -0.9376 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0231 -4.2588 1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0216 -0.1525 0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 52 1 0 0 0 0
2 11 1 0 0 0 0
2 53 1 0 0 0 0
3 22 1 0 0 0 0
3 54 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 15 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 22 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 2 3 0 0 0
16 43 1 0 0 0 0
17 21 2 3 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 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
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
15,16-dihydroxyoctadeca-9,12-dienoic acid
4.2 InChl
InChI=1S/C18H32O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4,6,10,12,16-17,19-20H,2-3,5,7-9,11,13-15H2,1H3,(H,21,22)
4.3 InChlKey
LKLLJYJTYPVCID-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C(CC=CCC=CCCCCCCCC(=O)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
