3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 59 0 1 0 0 0 0 0999 V2000
2.3321 2.0181 0.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 3.7246 -1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5282 1.3094 3.7560 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8656 -0.5081 4.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8480 1.5189 -0.4582 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7459 2.4636 -0.9752 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0514 1.3116 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3623 2.7337 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8871 0.1092 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5694 3.3423 -0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6819 -1.1186 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5678 2.6127 -1.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6206 -1.5422 -2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6055 1.1133 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1071 -2.9416 -2.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3013 0.5993 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0863 -3.2603 -1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 -2.2596 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4113 -0.1521 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1881 -2.1267 2.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7535 -2.8290 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2315 -0.6659 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8369 -2.7829 1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 -0.6549 2.6455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7401 -2.0287 -1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8791 0.0137 3.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3737 0.5549 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3389 2.0557 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7071 2.1910 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7018 1.2327 -2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0187 3.4332 0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6325 1.8130 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7007 0.2579 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 4.4258 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 1.3444 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7897 4.0527 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3782 -1.8961 -1.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4100 3.1297 -1.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7829 -0.8368 -2.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0575 -1.4859 -3.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0982 0.7769 -2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6011 0.6786 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6060 -3.7337 -2.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8343 0.8513 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7905 -4.3049 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0494 -1.6929 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1531 -1.5426 -1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7560 -0.4505 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1987 -2.2328 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2139 -2.6735 3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5696 -3.3188 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2182 0.0376 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2775 -0.7388 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7032 -3.2236 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1428 -0.1077 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1150 -0.5690 3.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7090 -1.9769 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3688 -2.4000 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7761 -2.7604 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1630 1.7710 4.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 35 1 0 0 0 0
2 6 1 0 0 0 0
2 36 1 0 0 0 0
3 26 1 0 0 0 0
3 60 1 0 0 0 0
4 26 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 2 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 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 43 1 0 0 0 0
16 19 2 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 21 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
20 23 1 0 0 0 0
20 24 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 2 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,7Z,10Z,16Z,19Z)-13,14-dihydroxydocosa-4,7,10,16,19-pentaenoic acid
4.2 InChl
InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12-
4.3 InChlKey
LINXWSBRRJSWHL-UQZHZJRSSA-N
4.4 Canonical SMILES
CCC=CCC=CCC(C(CC=CCC=CCC=CCCC(=O)O)O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\CC(C(C/C=C\C/C=C\C/C=C\CCC(=O)O)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
