3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
-9.7837 -1.2489 -0.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6268 -1.0573 1.6012 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7651 0.3952 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5931 0.8359 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0613 0.0924 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3103 1.1515 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2150 -0.3151 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1524 1.5730 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5057 -0.6020 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0883 1.9421 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6661 -0.9773 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1506 -1.5662 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4624 -2.6796 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2817 -0.1632 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 1.3609 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0428 0.9292 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3923 -4.0508 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4694 1.7268 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8494 1.5098 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6613 1.1436 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 1.1816 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4672 -0.4970 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3861 0.0455 -1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8938 1.7227 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8747 -0.7103 -1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3551 0.9790 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0124 0.2692 0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5168 1.9500 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3955 0.4836 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9268 -1.2038 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0565 0.7674 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4585 2.4453 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3370 -1.4293 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7973 0.2874 -1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 2.7371 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1334 -1.7066 0.7018 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8286 -1.6551 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4647 -2.5325 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7520 -2.6367 -1.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6560 -0.0662 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3073 -0.0367 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3768 0.5723 -1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8873 1.2466 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1173 -4.1342 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3936 -4.2407 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6151 -4.8322 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3683 2.5183 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 2.2902 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7216 0.3506 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5375 -1.5042 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 50 1 0 0 0 0
2 11 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 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 15 2 0 0 0 0
10 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
16 19 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9E,11E,13Z)-octadeca-9,11,13-trienoic acid
4.2 InChl
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/b6-5-,8-7+,10-9+
4.3 InChlKey
CUXYLFPMQMFGPL-WJTNUVGISA-N
4.4 Canonical SMILES
CCCCC=CC=CC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCC/C=C\C=C\C=C\CCCCCCCC(=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
