3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 1 0 0 0 0 0999 V2000
3.1260 3.5596 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8444 -1.0161 -1.7981 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6232 -2.9971 -0.7073 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2016 -2.6421 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6935 -2.5791 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4112 1.2066 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4527 2.2998 -0.0901 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6744 -1.9997 -1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 -3.1815 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8223 -1.0287 1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3611 0.7531 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0678 -2.4918 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 -0.2445 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2238 2.4103 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 -2.0758 -1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0604 2.3263 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8164 2.1093 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2242 2.4360 -1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4801 2.3401 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1057 1.3573 0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0346 -0.5512 1.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2008 0.1703 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8331 -0.1610 3.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0139 -2.1454 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 -3.6913 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8714 -3.1405 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9886 -1.5562 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 1.5937 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8643 0.3612 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1554 2.1259 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5483 -2.4989 -2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3924 -0.9467 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7786 -4.2447 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3895 -0.9369 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 -0.6094 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3042 1.2858 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6762 -3.0213 1.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 -0.4914 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 2.5783 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2068 2.1770 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8883 3.5116 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0148 1.6408 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9703 3.0936 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 2.6169 -2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2969 2.4752 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0108 1.8124 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2426 -1.6272 1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1093 -0.4133 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1783 -0.2964 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 0.9015 3.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0099 -0.7381 3.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7326 -0.3609 3.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7912 -1.0796 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 41 1 0 0 0 0
2 15 1 0 0 0 0
2 53 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 2 0 0 0 0
9 33 1 0 0 0 0
10 12 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 13 2 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 2 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,8Z,11R,12E,14Z,17Z)-11-hydroxyicosa-5,8,12,14,17-pentaenoic acid
4.2 InChl
InChI=1S/C20H30O3/c1-2-3-4-5-7-10-13-16-19(21)17-14-11-8-6-9-12-15-18-20(22)23/h3-4,6-7,9-11,13-14,16,19,21H,2,5,8,12,15,17-18H2,1H3,(H,22,23)/b4-3-,9-6-,10-7-,14-11-,16-13+/t19-/m0/s1
4.3 InChlKey
IDEHSDHMEMMYIR-DJWFCICMSA-N
4.4 Canonical SMILES
CCC=CCC=CC=CC(CC=CCC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCCC(=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
