3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
3.2444 3.5004 -0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5048 2.9078 1.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9724 -3.1850 0.7797 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2206 3.4211 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0956 1.3835 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9173 3.5626 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5602 3.7599 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 2.8527 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0830 -0.8714 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 0.7569 -1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5925 -0.2492 -1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2901 -2.0957 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5558 -1.4425 2.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6391 -2.3372 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9931 -1.4563 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 -1.8099 -2.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 3.2724 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1692 -0.9951 2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 -2.4736 -1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9116 -2.6321 -2.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4265 -2.0450 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0114 -1.3131 2.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7669 -0.5659 -3.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4210 -1.1344 1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2716 -0.8107 2.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2153 2.4169 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0440 4.0983 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0174 1.1999 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4238 0.9301 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9329 4.5870 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7637 2.8715 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8597 4.8045 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 3.1982 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1187 -1.1922 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1680 -0.1472 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 1.1350 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9671 -0.6550 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2627 -2.8790 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9739 -1.9952 3.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1773 -0.5500 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1380 -3.3004 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4416 -0.5457 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0367 -1.1718 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4087 -1.5263 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1781 -2.4261 -2.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1384 -0.3441 3.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8207 -3.1157 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9730 -3.3878 -3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 -1.9466 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9745 -0.8290 -4.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1726 -0.0067 -3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5623 0.1021 -2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3652 -0.6977 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2941 -0.1259 3.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1410 3.3297 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 55 1 0 0 0 0
2 17 2 0 0 0 0
3 21 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 17 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 2 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 2 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 2 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 22 2 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 2 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,7Z,10Z,13E,15Z,19Z)-17-oxodocosa-4,7,10,13,15,19-hexaenoic acid
4.2 InChl
InChI=1S/C22H30O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h3,5-8,11-16,19H,2,4,9-10,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11+,14-12-,15-3-,19-16-
4.3 InChlKey
QCEBQMMZCFADMF-SWDQBTSJSA-N
4.4 Canonical SMILES
CCC=CCC(=O)C=CC=CCC=CCC=CCC=CCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\CC(=O)/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
