3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 1 0 0 0 0 0999 V2000
3.7848 2.2506 0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3706 -2.2992 2.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4083 3.5346 -0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 -1.8517 3.4218 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 -2.0354 0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1663 -2.3206 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7610 1.3499 0.0651 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3320 -0.0765 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3094 -2.2997 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6359 -2.1784 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4712 0.2483 -1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2288 -0.3701 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 -1.0349 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5359 1.4846 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0743 -1.3136 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3105 1.4366 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9529 -2.3002 -2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 2.7764 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 -2.1342 2.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3191 1.8865 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8097 2.5641 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0218 2.4105 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 2.0090 1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8311 -1.7364 -3.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4033 -2.6554 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0219 -0.9956 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8856 -3.3526 -0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5707 -1.6957 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 1.5880 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9176 -0.2281 1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5099 -0.7981 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0533 -3.3261 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3092 -1.6108 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2539 -3.0628 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1150 0.2585 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2407 0.3224 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5263 0.2469 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2875 -1.0526 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6864 1.2329 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8360 -1.3666 -2.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5591 -2.5923 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3438 -3.2167 -2.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3780 1.4009 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1467 3.8459 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 2.2573 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2036 2.1461 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4906 3.3788 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7986 2.5125 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6490 1.7745 2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0344 -2.4787 -3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1915 -1.4713 -4.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3935 -0.8410 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6086 -2.1734 3.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 3.9093 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 19 1 0 0 0 0
2 53 1 0 0 0 0
3 54 1 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 19 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 2 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 2 0 0 0 0
12 35 1 0 0 0 0
13 38 1 0 0 0 0
14 20 2 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 21 2 0 0 0 0
16 43 1 0 0 0 0
17 24 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,11Z,13E,15S,17Z)-15-hydroperoxyicosa-5,8,11,13,17-pentaenoic acid
4.2 InChl
InChI=1S/C20H30O4/c1-2-3-13-16-19(24-23)17-14-11-9-7-5-4-6-8-10-12-15-18-20(21)22/h3-5,8-11,13-14,17,19,23H,2,6-7,12,15-16,18H2,1H3,(H,21,22)/b5-4-,10-8-,11-9-,13-3-,17-14+/t19-/m0/s1
4.3 InChlKey
FPMFSFWYWZLDKP-DBVSHIMFSA-N
4.4 Canonical SMILES
CCC=CCC(C=CC=CCC=CCC=CCCCC(=O)O)OO
4.5 lsomeric SMILES
CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO
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
