3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 45 0 1 0 0 0 0 0999 V2000
-4.5169 0.5454 0.9949 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7573 -1.7404 1.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7278 -1.7490 -0.9876 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0017 1.5624 1.8932 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9847 1.3276 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9075 1.8959 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8768 0.2768 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0321 3.0091 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9947 -0.2103 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 3.5632 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3899 0.1345 0.2202 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8306 -0.9804 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1806 3.0364 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8420 -1.2971 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8812 1.3468 -0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6640 1.8744 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 -2.1983 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5485 -3.2146 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0689 -3.2615 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7432 -3.9210 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6109 2.1532 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5015 0.8883 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2689 1.0672 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4001 2.2793 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3185 0.6967 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2604 -0.5741 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6819 3.8384 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 2.6732 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6515 0.6285 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5544 -0.6087 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 4.4290 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6295 -0.2547 0.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6539 -0.6210 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0163 -1.2320 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8376 3.4969 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5591 1.8073 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 1.3864 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3967 -2.2443 0.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9998 -4.0628 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6143 -2.2665 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6045 -3.8327 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 -3.9700 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1651 -3.3657 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 -4.9440 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3156 -2.4576 0.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9153 0.9786 2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 45 1 0 0 0 0
3 14 2 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7Z,9E,11S,13Z)-11-hydroperoxyhexadeca-7,9,13-trienoic acid
4.2 InChl
InChI=1S/C16H26O4/c1-2-3-9-12-15(20-19)13-10-7-5-4-6-8-11-14-16(17)18/h3,5,7,9-10,13,15,19H,2,4,6,8,11-12,14H2,1H3,(H,17,18)/b7-5-,9-3-,13-10+/t15-/m0/s1
4.3 InChlKey
QGFJJRVMZCFGTD-FYXZBIJLSA-N
4.4 Canonical SMILES
CCC=CCC(C=CC=CCCCCCC(=O)O)OO
4.5 lsomeric SMILES
CC/C=C\C[C@@H](/C=C/C=C\CCCCCC(=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
