3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
5.9446 1.3174 0.8642 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1901 0.6472 -1.1689 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3246 0.6722 -0.2525 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0081 -0.9824 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 0.0335 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2932 -0.3515 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4444 -0.5336 -0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4876 -1.3137 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6237 0.4429 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7685 -0.7448 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9867 1.0414 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3135 0.4486 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8934 0.5107 1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6545 -0.7430 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9412 -0.4449 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1863 -1.3601 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7265 -1.8406 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1606 0.9016 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3053 0.3970 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1113 0.0104 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5423 0.5272 -0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2530 -0.9082 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7346 -1.4068 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 -1.6427 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2083 -2.2115 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4814 -0.0564 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3667 1.2652 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5498 -1.5120 0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 -0.4470 1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4732 1.9523 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0960 1.0139 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0794 -1.4629 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9129 -1.2365 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2868 2.1009 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5543 -1.3329 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 34 1 0 0 0 0
2 12 2 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-12-oxododec-9-enoic acid
4.2 InChl
InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7,11H,1-4,6,8-10H2,(H,14,15)/b7-5-
4.3 InChlKey
KIHXTOVLSZRTHJ-ALCCZGGFSA-N
4.4 Canonical SMILES
C(CCCC=CCC=O)CCCC(=O)O
4.5 lsomeric SMILES
C(CCC/C=C\CC=O)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
