3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
2.9319 2.5511 -2.0342 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 2.5258 0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6266 2.8581 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1373 2.7127 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 2.8389 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7443 2.7383 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4476 1.5605 1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2580 0.5098 1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3543 0.4844 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2156 2.6032 -0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0492 -0.8450 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4736 -1.8213 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6569 -1.8736 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 -1.3812 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4563 -2.8691 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1711 -2.6849 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4306 -2.1057 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 -1.2449 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 -1.5658 -1.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7947 -1.0113 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1659 -1.7941 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0165 -0.8759 1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9766 -1.3102 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7817 3.8053 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9217 2.0593 -0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0416 1.7730 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1644 3.5209 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2697 3.6677 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5677 3.0396 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4586 1.9143 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 3.6853 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6737 1.4903 2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1060 -0.3665 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1145 1.2265 0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9958 0.7819 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9133 -0.9757 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8386 -2.0398 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0169 -0.8355 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2277 -2.7983 -0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 -0.5197 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0804 -1.3059 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 -3.8997 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5862 -3.5797 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2549 -2.7871 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6721 -2.7417 0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 -0.8655 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 -1.4195 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8924 2.4491 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 -0.2960 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8139 -1.8083 2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8542 -2.8335 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1990 -0.0468 2.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3804 -1.3156 -0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8415 -1.9628 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3479 -0.2920 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 48 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 2 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
11 13 2 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6Z,9Z,12Z,15Z,18Z)-henicosa-6,9,12,15,18-pentaenoic acid
4.2 InChl
InChI=1S/C21H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-20H2,1H3,(H,22,23)/b4-3-,7-6-,10-9-,13-12-,16-15-
4.3 InChlKey
OQOCQFSPEWCSDO-JLNKQSITSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=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
