3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
-4.0437 -0.1919 -0.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2806 -1.7392 1.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3107 -1.7279 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 -2.6180 -0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9731 -2.4714 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6002 -1.8564 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7119 -3.0175 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3207 -1.2805 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 -2.3355 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 -0.9427 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2320 -0.9431 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5787 1.2411 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4530 0.0297 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8119 0.4459 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5042 1.0347 2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 2.6216 0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3099 1.6473 1.9904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5493 1.6250 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4834 2.2541 0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4873 2.3272 -2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6275 2.1228 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5565 3.7747 -2.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7450 -1.3210 1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0669 -0.8706 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 -3.0241 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5835 -3.4711 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6112 -1.8123 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 -3.3101 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 -1.0391 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2957 -2.5229 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4597 -4.0219 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1461 -2.8144 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4161 -0.4573 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2329 -0.3581 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9465 -1.7618 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1867 1.5431 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2200 2.0670 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3115 -0.0534 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1420 0.7928 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5309 -0.2687 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7195 0.3905 2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5938 2.8976 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6116 3.5577 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6210 1.4402 2.8085 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3525 2.1001 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8432 2.3396 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2095 1.2966 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1477 2.1375 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 1.6866 -2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4557 1.9966 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6069 1.8708 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3418 3.8932 -3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7848 4.4490 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3903 4.0951 -2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 8 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 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
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 2 0 0 0 0
7 31 1 0 0 0 0
9 10 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 15 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 18 1 0 0 0 0
14 39 1 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 17 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
4.2 InChl
InChI=1S/C20H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12,14-15H,3-4,7,10,13,16-19H2,1-2H3/b6-5-,9-8-,12-11-,15-14-
4.3 InChlKey
RIDOSNBWMUADGT-AFSLFLIVSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCC
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
