3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
4.9185 -1.8117 -0.8717 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0288 0.1605 -0.6681 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0621 -1.2555 -2.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 0.9225 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1229 -2.3954 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5523 -1.3667 -2.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3842 -2.5876 -2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3330 -0.3977 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 -3.0955 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7770 1.4386 1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1315 1.1771 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2755 1.3959 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0718 -1.5446 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6684 -2.8493 2.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8701 -1.7475 1.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2411 2.7797 1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5163 3.6271 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2227 -2.4012 3.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0683 3.4243 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6889 1.6911 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6129 0.1804 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2649 2.8118 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3540 2.3057 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9785 -0.4622 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6064 -0.5442 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8415 -0.8785 -3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3208 1.6981 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 1.0899 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0084 -1.7500 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3437 -3.1523 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0350 -2.2703 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2359 -3.1706 -3.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4074 -0.5596 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4748 -4.0652 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4009 1.1390 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3907 0.6960 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1931 1.1909 0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7071 1.5554 2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 -0.7100 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 -3.7648 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6520 -3.1248 3.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6996 -1.0673 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4633 3.0857 2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 4.5615 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1934 -1.5231 4.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3156 -3.2028 4.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 -2.1474 3.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0438 4.3962 -0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7778 2.8086 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2732 2.1380 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2217 1.9246 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 -0.2667 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1097 -0.0581 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8112 -2.2182 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 54 1 0 0 0 0
2 24 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 2 0 0 0 0
6 31 1 0 0 0 0
7 9 2 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 2 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 2 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 3 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaen-4-ynoic acid
4.2 InChl
InChI=1S/C22H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-
4.3 InChlKey
OXENLKNOBTVOJA-JLNKQSITSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCC#CCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC#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
