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
-2.5823 2.1030 -1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9996 -0.3413 -0.5458 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9565 -0.5764 1.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4893 -1.3259 1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6923 -0.0124 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 -1.6459 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9664 -1.1962 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9502 -2.6050 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5026 -0.6108 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6965 -2.7476 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6987 0.8187 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5803 2.2193 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9634 1.4575 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7163 -2.1834 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8524 0.6601 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0293 2.4067 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0770 -2.4074 -1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4978 -2.5228 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5533 1.6276 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2714 2.2343 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3714 1.8005 0.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4353 -1.0457 -2.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0338 2.1025 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1401 1.9311 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9721 -0.1406 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3326 -1.3424 2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 -0.4439 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0152 -0.4970 -1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 -0.2438 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8353 -0.9615 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7848 -1.0514 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6315 -1.6208 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6041 -3.4740 0.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5858 -0.5776 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3125 -0.1664 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0472 1.3273 1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4145 -3.7119 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0350 3.0397 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2008 1.2972 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9738 1.7611 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 -2.3071 1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2460 1.6423 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5106 0.1428 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3486 3.4409 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5897 -3.1893 -2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0068 -2.5982 -2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5003 -2.8921 -0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0962 2.3564 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5504 1.7630 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5114 -0.8562 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1581 -1.0000 -3.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9113 -0.2367 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8996 2.1214 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0167 1.9256 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7201 -0.8693 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 25 1 0 0 0 0
2 55 1 0 0 0 0
3 25 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 30 1 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 10 2 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 2 0 0 0 0
13 40 1 0 0 0 0
14 18 2 0 0 0 0
14 41 1 0 0 0 0
15 25 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
20 23 2 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5E,7Z,10Z,13Z,16Z,19Z)-4-oxodocosa-5,7,10,13,16,19-hexaenoic acid
4.2 InChl
InChI=1S/C22H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)19-20-22(24)25/h3-4,6-7,9-10,12-13,15-18H,2,5,8,11,14,19-20H2,1H3,(H,24,25)/b4-3-,7-6-,10-9-,13-12-,16-15-,18-17+
4.3 InChlKey
UHNUULCIKILOHW-PQVBWYSWSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CC=CC(=O)CCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C=C\C(=O)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
