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
7.5106 0.8935 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5522 -1.1382 0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2216 0.6652 0.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0759 0.2206 -0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4363 -0.4537 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1470 -0.6916 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 0.5007 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4738 0.0239 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9773 -0.1775 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6898 -0.8963 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1537 0.7865 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9841 -0.2137 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4541 0.0533 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0169 -0.1320 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2465 0.5593 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0606 0.6693 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0192 1.0505 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4687 -0.8875 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5345 -1.2864 -0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0446 -1.5376 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -1.1099 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5826 0.9405 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5214 1.3288 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5741 0.8756 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4523 0.4375 -1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0883 -0.9796 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9915 -0.6624 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7168 -1.2937 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5761 -1.7578 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0759 1.5600 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1600 1.2600 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0590 0.2141 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9877 -0.5505 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3650 0.4299 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2410 0.9765 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 34 1 0 0 0 0
2 13 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 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 2 3 0 0 0
12 32 1 0 0 0 0
14 15 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
12-oxododec-10-enoic acid
4.2 InChl
InChI=1S/C12H20O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h7,9,11H,1-6,8,10H2,(H,14,15)
4.3 InChlKey
INMKWUNQKOWGEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C(CCCCC(=O)O)CCCC=CC=O
4.5 lsomeric SMILES
-
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
