3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 51 0 0 0 0 0 0 0999 V2000
-2.2352 3.6961 -0.2927 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9400 2.6269 1.5851 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9550 0.4171 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2972 -1.9845 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1292 -1.8708 1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2636 1.5601 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4231 -0.6654 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7776 -2.9333 -0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6843 -1.7345 -1.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3187 -2.7976 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3660 -2.7307 1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1683 -2.6045 1.8242 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9814 -3.0608 0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 -0.2892 -2.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8957 -2.1687 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7113 -1.0206 -1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 1.1873 -2.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 2.6608 0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4441 2.1120 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1964 1.7856 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7994 2.8165 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 2.7185 1.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8716 1.6079 1.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5861 0.6717 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2978 0.0173 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8310 0.8021 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7594 -1.0405 -0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7579 -2.5503 -1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0656 -1.2373 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2238 -1.1629 2.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9541 1.9998 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3810 1.1910 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4152 -0.5588 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7915 -2.5347 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7838 -3.9466 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1086 -2.4726 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1318 -3.5058 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4916 -3.3706 2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 -2.8003 2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8783 -3.5922 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6969 -0.4736 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9589 -0.7153 -3.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8984 -2.5842 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5960 -0.5830 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7223 1.5153 -3.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5128 3.1591 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5419 0.7835 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1140 1.7862 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 3.6941 1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9385 4.4023 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4083 3.5038 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2178 -0.1600 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 50 1 0 0 0 0
2 18 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 9 1 0 0 0 0
4 10 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 9 2 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 2 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
12 13 2 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 2 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 3 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaen-21-ynoic acid
4.2 InChl
InChI=1S/C22H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h1,3-4,6-7,9-10,12-13,15-16,18-19H,5,8,11,14,17,20-21H2,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
4.3 InChlKey
XTZUIIMXQHORMY-KUBAVDMBSA-N
4.4 Canonical SMILES
C#CC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
4.5 lsomeric SMILES
C#C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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
