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
3.1234 -3.6154 -0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3506 0.7660 -2.6049 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2348 2.6647 -1.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1600 3.0567 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 3.1192 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5093 -1.2808 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5195 -2.3225 -0.0186 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1486 1.8249 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3617 3.1295 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1741 1.0121 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5384 -0.8865 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3082 2.1922 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3918 0.1365 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2471 -2.3685 -0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 1.8218 -1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0115 -2.2181 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6995 -1.8587 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2182 -2.2670 -1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4441 -2.1062 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7037 -0.3932 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1680 -0.1425 0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8062 0.3708 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9263 -0.6350 1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1859 3.9647 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0767 3.0684 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 4.0424 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 2.2994 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9751 -0.3947 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0432 -1.6830 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2917 -2.1300 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1650 0.9146 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7436 1.8164 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5501 3.9540 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2715 0.4387 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0593 1.3624 2.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4481 -1.4794 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2268 2.3053 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1940 0.3560 2.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3869 -2.5615 -1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1059 -2.0223 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5056 -4.2560 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6555 -2.3300 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9894 -2.3744 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1149 -2.4378 -2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3032 -2.1424 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7587 0.0639 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7288 0.6759 0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1214 -0.9343 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7220 1.4219 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4151 -1.4729 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9266 -0.9733 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0430 0.1644 2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1413 0.7654 -3.1855 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,11S,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-/m1/s1
4.3 InChlKey
IDEHSDHMEMMYIR-HODZVVMCSA-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
