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
-3.2538 0.1884 0.6419 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0909 1.1848 3.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8174 2.1694 2.7237 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 -0.6092 -0.4565 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3696 -1.2211 0.8790 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8039 -0.6428 -1.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0720 -1.9213 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8888 0.5633 -2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9532 -3.2735 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8671 1.4009 -2.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7858 -3.8353 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 1.2436 -2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5492 -3.1819 0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1975 2.5639 -2.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 -2.3447 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1227 3.3435 -0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0903 -1.6487 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6732 2.9923 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1178 -1.6199 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1611 2.2557 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2977 -0.2357 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 0.6431 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 1.8793 2.5612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1349 0.3523 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 -0.2462 -0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7623 -0.5390 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1826 -1.5686 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0932 -1.5087 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7782 -0.8571 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2422 -1.2643 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9995 -2.0583 2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8363 0.7431 -3.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8688 -3.8310 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0259 2.2152 -3.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7967 -4.8159 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5252 0.7420 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 0.6111 -2.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5484 -2.5838 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 -3.9840 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7921 2.9023 -2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2793 -2.3033 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6733 4.2802 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2952 -1.0811 -1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5661 2.4109 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0596 3.9254 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 -2.0226 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8694 -2.2804 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 2.8847 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 1.3304 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 0.0622 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2654 1.6214 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3442 1.2932 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6850 -0.3070 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9408 0.4295 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1204 -0.4199 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2810 -1.2035 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4389 0.9457 4.2591 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 23 1 0 0 0 0
2 57 1 0 0 0 0
3 23 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 12 1 0 0 0 0
10 34 1 0 0 0 0
11 13 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 16 2 0 0 0 0
14 40 1 0 0 0 0
15 17 2 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,7Z)-9-[(2S,3R)-3-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]oxiran-2-yl]nona-4,7-dienoic acid
4.2 InChl
InChI=1S/C22H32O3/c1-2-3-4-5-6-7-8-11-14-17-20-21(25-20)18-15-12-9-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/b4-3-,7-6-,13-10-,14-11-,15-12-/t20-,21+/m1/s1
4.3 InChlKey
YYZNJWZRJUGQCW-VABGYXHOSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC1C(O1)CC=CCC=CCCC(=O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C[C@@H]1[C@@H](O1)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
