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
6.5277 -0.4314 0.0936 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6281 0.7091 0.6015 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9983 3.0462 -0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6855 -2.4939 -0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 -3.7142 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1994 -2.6916 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 -3.5444 -0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9505 -1.4143 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2639 -3.1477 0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4576 -1.5971 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 3.3550 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2893 3.3035 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8536 1.9671 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 4.6956 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7462 -2.9190 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1844 -0.3212 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3715 2.0005 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4172 4.6532 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3010 -1.7123 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1405 0.7279 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5728 -0.4710 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4372 -2.2528 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3902 -1.6294 -0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1932 -3.9891 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1354 -4.5653 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5067 -3.5141 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4624 -2.9800 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0984 -4.4824 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8994 -2.7855 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 -1.1312 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6184 -0.5899 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7513 -2.2870 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0937 -3.9617 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7120 -1.8738 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8044 -2.3821 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6447 4.0349 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5075 3.7683 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5589 2.8747 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7036 2.6415 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5746 1.5611 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4717 1.3078 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4828 5.3648 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 5.1196 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3927 -3.7884 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6946 4.2654 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8378 5.6587 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8763 4.0152 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3860 -1.6519 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2214 0.8274 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4917 -0.5307 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9903 0.4066 0.3083 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
(9Z,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-BSZOFBHHSA-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
