3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 39 0 0 0 0 0 0 0999 V2000
-1.1310 -1.0064 -1.4524 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1481 -2.0328 -1.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7199 -0.2916 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5103 -1.2088 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5431 1.0884 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 -2.5624 0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 1.8497 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1868 -0.2751 1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1774 1.1109 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5047 -3.4622 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1720 3.0310 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3378 2.2704 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0545 -1.1785 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8834 1.8473 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1151 2.2836 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1883 -1.4634 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6129 -0.7653 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 -0.1715 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3389 -1.3551 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 -0.7446 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4526 1.6768 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 0.9715 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5983 -3.0600 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9120 -2.4177 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4011 2.0629 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1555 -0.7500 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 -0.1651 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9819 1.7104 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4170 1.0209 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6170 -3.0114 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2938 -3.6441 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6794 -4.4285 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 3.9930 -0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3319 3.2640 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3235 2.0635 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0716 -0.7453 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 -2.1406 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5764 2.0341 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 2.1050 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2308 -1.1897 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 40 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 12 2 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5E,8E)-tetradeca-5,8-dienoic acid
4.2 InChl
InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h6-7,9-10H,2-5,8,11-13H2,1H3,(H,15,16)/b7-6+,10-9+
4.3 InChlKey
HXHZGHRLVRFQDR-AVQMFFATSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCCC(=O)O
4.5 lsomeric SMILES
CCCCC/C=C/C/C=C/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
