3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 57 0 0 0 0 0 0 0999 V2000
6.2218 -1.7114 0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2735 0.2598 -0.6134 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2643 1.1749 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6570 2.5177 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6499 0.9359 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3060 2.7551 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2984 -0.3693 0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2887 4.0601 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1299 4.1891 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6882 -0.5335 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5794 3.0351 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0715 2.8718 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7690 1.7971 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2144 0.5042 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7764 0.1660 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9025 -1.3221 1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2199 -0.6094 2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2135 -3.2705 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0572 -2.8023 2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1959 -3.6724 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1055 -3.9273 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0064 -1.7521 -1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1495 -3.2453 -1.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6923 -1.0511 -3.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3406 1.1337 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5924 0.3622 0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 3.3278 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5417 2.5385 -0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5722 0.9395 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3045 1.7764 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3711 1.9106 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4482 2.8022 2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3706 -0.3813 1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 -1.2179 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0039 4.9516 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 5.1807 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2984 3.2717 -2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0543 2.1039 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6447 3.7199 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8536 1.8531 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1244 0.5064 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5208 -0.2805 -0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1282 -1.8455 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3342 -1.0751 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 -0.9516 2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7632 0.5674 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7804 -0.7431 2.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1601 -3.6328 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2426 -2.1945 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 -3.1805 3.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3196 -4.7270 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0943 -5.0136 -1.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0820 -1.5437 -1.9292 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2960 -1.2784 -0.9157 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5914 -3.8251 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7769 -1.1885 -2.9543 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3481 -1.4463 -3.9719 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4829 0.0230 -2.9874 H 1 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 43 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 6 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 7 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 8 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 9 2 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
11 12 1 0 0 0 0
11 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 14 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 2 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 23 2 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
M ISO 5 53 2 54 2 56 2 57 2 58 2
4. 国际命名与标识
4.1 IUPAC Name
(7Z,10Z,13Z,16Z,19Z)-21,21,22,22,22-pentadeuteriodocosa-7,10,13,16,19-pentaenoic acid
4.2 InChl
InChI=1S/C22H34O2/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,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-/i1D3,2D2
4.3 InChlKey
YUFFSWGQGVEMMI-YSTLBCQOSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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
