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
0.6266 -4.1541 -0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6789 2.4802 0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4589 0.3346 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3592 -0.7412 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8453 -0.6296 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1698 0.5243 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0978 -1.9430 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6796 0.3334 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 -1.7839 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4663 1.6071 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9719 1.4191 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5708 2.8719 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1859 -3.0877 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2616 0.4196 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2791 3.8314 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9540 1.3843 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6396 -1.0075 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6695 -3.0907 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8615 5.2725 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8321 -2.0402 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3924 -2.0007 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5501 -1.0455 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7376 -1.5532 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6479 -0.2955 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4528 0.1473 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9628 0.8463 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8272 1.3307 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 -2.3132 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4531 -2.7045 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8888 0.0010 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0187 -0.4717 0.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7731 -1.0741 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 -1.3858 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1824 2.3949 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2514 1.9465 1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0583 1.3154 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7428 1.1732 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4848 2.9776 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8181 3.1321 1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1819 0.5790 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5340 0.6385 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0461 3.5636 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3651 3.7445 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7052 -1.2234 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7842 5.3995 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1082 5.5830 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3803 5.9415 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1481 -4.0568 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 -3.0095 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9045 -1.0429 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6430 2.3234 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 16 1 0 0 0 0
2 51 1 0 0 0 0
3 16 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 13 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 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
17 20 2 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 48 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 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
(10E,12Z)-9-oxooctadeca-10,12-dienoic acid
4.2 InChl
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+
4.3 InChlKey
LUZSWWYKKLTDHU-ZJHFMPGASA-N
4.4 Canonical SMILES
CCCCCC=CC=CC(=O)CCCCCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/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
