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
-0.1649 -2.9433 -1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 -1.9125 -1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0217 1.2594 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6895 0.9099 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 0.0586 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7334 2.1028 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3104 0.3499 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6152 1.7616 -1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2692 -0.8414 0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5253 2.9550 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5547 -0.5238 1.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5667 2.3482 0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3950 3.2173 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6904 1.3214 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 -1.2722 1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7502 -2.6606 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9320 0.5193 1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3085 -0.6350 2.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 -3.3701 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 -2.6444 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4939 2.0947 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8420 1.5904 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2293 0.0601 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8653 0.5998 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1548 -0.2650 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 -0.7814 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 2.4268 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1908 2.9459 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1220 0.6557 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7893 1.2019 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 1.4581 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0654 0.8978 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5079 -1.1174 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7874 -1.7091 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4602 3.6437 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0753 0.3240 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2276 -1.3867 1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3491 -0.2779 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6316 1.8472 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7980 3.0056 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0238 4.1003 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6261 1.8474 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5104 0.6793 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0336 -0.6558 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3610 -1.3766 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9628 -3.2871 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6893 -2.5689 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6410 0.9187 2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5364 -1.1389 3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0570 -4.3763 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7773 -3.4659 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0478 -2.4925 -2.6172 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 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 13 2 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 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,9Z)-octadeca-5,9-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/h9-10,13-14H,2-8,11-12,15-17H2,1H3,(H,19,20)/b10-9-,14-13-
4.3 InChlKey
DFJAXEWDHVOILU-KWUOUXIESA-N
4.4 Canonical SMILES
CCCCCCCCC=CCCC=CCCCC(=O)O
4.5 lsomeric SMILES
CCCCCCCC/C=C\CC/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
