3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
-7.6174 -3.4038 -0.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8950 -1.9299 0.8369 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6297 0.0846 -2.5706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9027 1.3177 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 1.9446 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3104 0.1575 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0556 3.0574 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6124 -0.4886 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 3.7250 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0013 -1.6681 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8354 -1.1586 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3649 -1.6994 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6186 -0.2568 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6014 -2.5733 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4226 2.7773 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2632 -2.3206 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0979 0.3228 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1507 -3.0857 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0957 2.4347 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9019 1.2148 -1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2389 1.5485 -0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6791 2.0921 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8446 0.9605 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8056 1.1459 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6305 2.3436 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4285 0.5210 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5121 -0.5944 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9463 2.6511 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8285 3.8338 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4156 0.2592 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4952 -0.8256 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 4.5412 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8751 4.1860 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2034 -2.4186 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1730 -1.3298 -1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6273 -0.5948 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5676 -1.9932 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6162 -0.8620 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5812 -2.2821 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8938 0.5736 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 -0.8397 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3815 -1.9993 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3505 -3.4261 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7255 2.3728 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4431 -2.2559 2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0335 -3.7093 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4054 -3.6903 2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7777 2.8517 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5927 1.6043 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 1.1570 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4354 -3.8254 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 51 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 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 16 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 2 0 0 0 0
15 44 1 0 0 0 0
17 20 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 21 1 0 0 0 0
19 48 1 0 0 0 0
20 21 2 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9E,11E)-13-oxooctadeca-9,11-dienoic acid
4.2 InChl
InChI=1S/C18H30O3/c1-2-3-11-14-17(19)15-12-9-7-5-4-6-8-10-13-16-18(20)21/h7,9,12,15H,2-6,8,10-11,13-14,16H2,1H3,(H,20,21)/b9-7+,15-12+
4.3 InChlKey
JHXAZBBVQSRKJR-KDFHGORWSA-N
4.4 Canonical SMILES
CCCCCC(=O)C=CC=CCCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCCC(=O)/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
