3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 1 0 0 0 0 0999 V2000
-2.2034 -2.2782 1.1660 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6050 -0.0377 -0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7986 1.1549 -2.1918 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2182 -2.8208 -0.1607 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9987 -2.9070 0.7104 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3158 -1.7970 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1266 -1.9651 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6963 -1.6212 -1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1346 -1.9281 1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 -0.7629 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1989 -2.7400 1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5252 -3.7931 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3465 0.1292 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 -3.2433 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3924 1.5799 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3988 2.4788 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0083 2.2554 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7116 3.1571 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6233 2.2911 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5369 3.1730 1.8904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 2.1594 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8323 3.1009 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 3.0253 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5876 0.7282 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0988 0.6611 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7725 -3.7309 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7280 -3.8735 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6725 -2.1285 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9059 -0.8262 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2284 -0.9338 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6204 -2.2009 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9703 -2.2358 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 -1.1912 2.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5791 -0.7103 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8793 -2.6280 2.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0383 -4.6182 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6221 -4.2297 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1564 -0.0457 0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4388 -0.1216 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9309 -2.4365 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6662 -4.0366 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3583 -2.8587 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3440 1.9330 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 3.4875 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 2.4794 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8500 1.2159 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4878 3.8353 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 1.7057 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3728 1.5494 0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4156 3.8521 2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3733 2.6863 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 2.1202 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2482 3.7671 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3160 3.6427 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1992 0.2010 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2387 0.1753 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5839 -0.0914 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 25 1 0 0 0 0
2 57 1 0 0 0 0
3 25 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 10 2 0 0 0 0
8 32 1 0 0 0 0
9 11 2 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 2 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 2 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 2 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,7Z,10Z,13Z)-15-[(2S,3R)-3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-4,7,10,13-tetraenoic acid
4.2 InChl
InChI=1S/C22H32O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,11-15,20-21H,2,4,9-10,16-19H2,1H3,(H,23,24)/b7-5-,8-6-,13-11-,14-3-,15-12-/t20-,21+/m1/s1
4.3 InChlKey
BCTXZWCPBLWCRV-QCAYAECISA-N
4.4 Canonical SMILES
CCC=CCC1C(O1)CC=CCC=CCC=CCC=CCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C[C@@H]1[C@@H](O1)C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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
