3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 1 0 0 0 0 0999 V2000
-0.6845 0.6413 -2.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 0.2891 -3.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9646 -1.2165 1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1874 -0.3624 2.1466 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 -2.7090 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5338 -2.7909 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8796 1.4957 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1374 0.6748 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4012 1.8487 -1.8239 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0892 -2.3473 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7424 -3.2015 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6230 0.4088 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2776 -2.2090 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9597 -3.3097 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7929 2.5887 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6721 -1.0399 -1.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9873 0.2722 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8783 -0.4140 1.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2330 2.1717 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6117 1.0169 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7410 2.9427 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 1.2674 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0053 1.4398 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 2.5423 1.9821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9426 -3.6736 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6227 -1.9729 -1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3698 -1.8148 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -3.5043 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4573 2.4273 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2722 0.9411 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7393 1.1981 0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6018 -0.2802 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3155 2.5024 -2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9368 -1.4543 1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3135 -3.1419 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5809 -4.1670 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9505 -2.4710 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1761 1.3488 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0246 -0.1317 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8316 -3.1111 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 -4.0747 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8452 -3.5816 0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1590 -2.3574 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 3.5486 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5499 -1.0301 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1031 0.8836 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 0.1440 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 1.2185 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6715 1.2458 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2643 3.8945 1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5425 0.7874 2.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0604 0.5448 1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6173 1.9708 2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0658 3.2024 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 -0.4695 -3.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1217 -1.7446 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
2 55 1 0 0 0 0
3 18 1 0 0 0 0
3 56 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 11 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 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 18 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 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 2 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
17 20 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 23 2 0 0 0 0
20 49 1 0 0 0 0
21 24 2 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 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
(5S,6E,8Z,11Z,14Z)-5-hydroperoxyicosa-6,8,11,14-tetraenoic acid
4.2 InChl
InChI=1S/C20H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(24-23)17-15-18-20(21)22/h6-7,9-10,12-14,16,19,23H,2-5,8,11,15,17-18H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-14+/t19-/m1/s1
4.3 InChlKey
JNUUNUQHXIOFDA-JGKLHWIESA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)OO
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](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
