3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
-2.9368 -2.7743 1.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 -1.9307 -0.4322 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4690 -1.3392 -1.9849 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9890 -2.8614 0.2235 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8045 -1.6222 0.4526 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5797 -2.9176 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0125 -1.3498 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3850 -2.2926 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9125 -0.2736 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 -2.3987 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7744 1.0285 -0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7940 -1.8218 -0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7019 1.5735 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9039 2.6423 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 2.6754 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0945 -1.4251 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5682 1.6653 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3665 2.2457 -1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5692 2.7571 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1271 2.8123 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9915 1.6216 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2012 1.1426 1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 1.7365 2.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2517 1.1061 3.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2152 -3.5075 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3118 -0.7408 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 -2.4094 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3063 -3.9669 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6978 -1.1405 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6182 -2.2623 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1232 -1.2408 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2608 -2.7878 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7193 -0.5801 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9727 -1.8559 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1031 -3.4512 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4869 1.7323 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0590 0.8062 -1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2016 2.0408 -1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4746 3.4833 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1709 3.5323 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0285 -1.3921 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8611 -0.4138 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2237 -2.0989 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0351 1.2642 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0413 0.7907 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0389 2.2541 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1874 3.1486 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7525 3.7126 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3321 2.9563 0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5107 1.1490 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2877 1.5586 3.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4982 2.8248 2.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8480 0.2783 1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4970 1.3553 2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8886 1.4718 4.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3261 0.0149 3.1824 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 12 1 0 0 0 0
2 16 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 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
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 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 20 1 0 0 0 0
19 47 1 0 0 0 0
20 21 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 23 1 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 54 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
methyl 4-[3-[(2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraenyl]oxiran-2-yl]butanoate
4.2 InChl
InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h4-5,7-8,10-11,13-14,19-20H,3,6,9,12,15-18H2,1-2H3/b5-4-,8-7-,11-10-,14-13-
4.3 InChlKey
BDSCYYACNUKQLZ-GJDCDIHCSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC1C(O1)CCCC(=O)OC
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CC1C(O1)CCCC(=O)OC
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
