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
-4.2800 -2.2676 -0.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4394 3.8057 -1.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5333 3.3592 0.3396 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0938 0.7392 -0.3807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3714 -0.6320 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0218 -1.5942 -0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0892 -0.5732 -1.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 1.6468 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1272 -1.5146 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8515 0.6612 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9713 -2.6454 -0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0521 -2.4957 0.9638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5394 -2.3453 0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8031 1.9242 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2811 1.7753 -0.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7017 -2.6634 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5368 -3.6291 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1325 3.0070 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2835 -3.6906 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5054 2.9094 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3589 2.5799 2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 1.1763 2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 0.4667 2.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0437 1.2060 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5060 0.6352 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 -1.0988 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9770 -0.5147 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8355 -1.1118 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0829 -0.3102 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5962 -1.0151 -2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9490 1.7692 -2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3862 1.2122 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2123 -1.4614 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9307 0.6402 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2894 -3.4708 -1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5701 -1.5419 0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 -2.7139 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1672 -2.9545 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3088 0.9696 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3539 2.3116 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9235 2.6269 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4211 -1.8230 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2008 -4.4669 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0195 -4.5512 -0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4103 3.9547 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9506 -1.6080 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1322 3.3621 2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2150 0.5986 1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8507 1.2179 3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2759 0.4010 1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2355 -0.5506 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6010 0.9923 3.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2891 4.6983 -1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 46 1 0 0 0 0
2 18 1 0 0 0 0
2 53 1 0 0 0 0
3 18 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
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 18 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 2 0 0 0 0
9 33 1 0 0 0 0
10 15 2 0 0 0 0
10 34 1 0 0 0 0
11 16 2 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 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,10E,12R,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoic acid
4.2 InChl
InChI=1S/C20H30O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h3-4,7-11,13-14,17,19,21H,2,5-6,12,15-16,18H2,1H3,(H,22,23)/b4-3-,9-7-,11-8-,13-10-,17-14+/t19-/m1/s1
4.3 InChlKey
MCRJLMXYVFDXLS-IHWYZUJNSA-N
4.4 Canonical SMILES
CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C[C@H](/C=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
