3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
0.5910 2.7422 2.2681 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4562 1.9813 1.6500 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3220 -1.4545 2.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0340 -0.8892 0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1935 -1.2367 2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5581 -1.0435 0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9437 -1.9094 1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2754 -0.4233 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9230 -1.0262 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 -1.7375 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6938 -0.4070 -2.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 -2.3703 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5182 -1.7204 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1892 -0.2786 -1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5041 1.0735 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8331 2.5534 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 -0.1098 -2.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 0.4931 -2.5682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0926 3.1992 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4169 2.5640 1.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 -2.5293 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7604 -0.9968 3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6312 -1.3797 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7888 0.1761 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 -0.1652 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -1.6333 3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8086 -2.1102 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9624 -0.5848 1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7016 -2.9803 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 -1.5163 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3563 -0.5243 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0648 0.6533 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7244 -0.6859 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7869 -2.2353 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8525 -0.8985 -1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1177 -2.1049 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4021 -0.8740 -3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4918 0.6663 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7716 -0.5458 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4607 -3.4188 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0599 -2.2616 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7420 0.2286 -0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1449 0.2412 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6937 0.4971 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5760 0.9755 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5965 3.1228 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9139 2.6607 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8363 -0.4792 -3.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7088 0.5940 -3.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3493 4.2619 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 3.1153 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3831 2.3391 3.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 52 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 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 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 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 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 2 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 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 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 2 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z)-octadeca-5,8-dienoic acid
4.2 InChl
InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h10-11,13-14H,2-9,12,15-17H2,1H3,(H,19,20)/b11-10-,14-13-
4.3 InChlKey
UQQPKQIHIFHHKO-XVTLYKPTSA-N
4.4 Canonical SMILES
CCCCCCCCCC=CCC=CCCCC(=O)O
4.5 lsomeric SMILES
CCCCCCCCC/C=C\C/C=C\CCCC(=O)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
