3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 0 0 0 0 0 0999 V2000
1.0207 2.0989 -1.3482 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0301 -3.1623 0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3171 -0.9779 1.5017 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3121 1.4960 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9595 1.7872 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8584 0.1028 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4228 3.1897 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2103 -0.1944 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 3.4587 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7792 -1.5862 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0139 2.5260 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0603 -1.8317 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0736 2.1658 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0757 1.3471 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1296 0.9730 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2882 -0.4654 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 0.1542 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9704 -1.8004 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8289 -3.0726 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3194 -2.9622 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1681 -3.2464 -1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2099 1.5990 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0396 2.2508 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2433 1.0267 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0608 1.6717 1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9489 0.0060 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1308 -0.6518 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3315 3.3156 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1459 3.9375 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9358 0.5616 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1043 -0.0763 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2447 4.4843 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1891 3.3600 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0618 -2.3359 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7170 -1.7221 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 2.5878 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 0.9706 -0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2275 -3.3506 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1042 1.3902 2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3498 -0.5720 -0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9199 0.1917 -0.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9097 -0.0385 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0549 -1.8149 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3966 -2.2091 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5990 -3.9402 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8935 -3.8844 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 -3.3546 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 -2.3879 -1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5401 -4.1431 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 1 0 0 0 0
2 38 1 0 0 0 0
3 12 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 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(10E,12Z,15Z)-9-oxooctadeca-10,12,15-trienoic acid
4.2 InChl
InChI=1S/C18H28O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h3-4,6,8,11,14H,2,5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b4-3-,8-6-,14-11+
4.3 InChlKey
ACHDMUPTZYZIGR-CUHSZNQNSA-N
4.4 Canonical SMILES
CCC=CCC=CC=CC(=O)CCCCCCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C=C\C(=O)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
