3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
-4.7898 0.5485 -0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5242 0.7665 1.8868 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3106 -3.2749 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0652 -2.1973 -1.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1899 2.1599 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 -3.2783 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 1.6677 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1536 -2.2215 -2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0426 2.6265 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5578 1.2592 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7920 -1.9902 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 -1.1285 -3.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1047 3.1438 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8716 -1.1949 1.6827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 -1.4924 0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0912 2.3854 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2556 0.9248 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 0.8321 0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1481 -0.3760 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1926 0.7023 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9163 0.1374 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 -4.2621 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3060 -3.1315 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9164 -2.3536 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0497 -1.2056 -0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5777 2.9877 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 1.3550 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5275 2.4602 1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9144 0.8178 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7070 -3.5558 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 -4.0782 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 -2.0879 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1606 -3.1966 -2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4182 1.8233 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7636 3.4394 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9259 2.1054 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3417 0.4229 -0.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0961 -1.7007 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9595 -0.1368 -2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7308 -1.1647 -4.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0214 -1.2520 -3.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0553 4.1924 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8063 -0.2935 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9807 -1.6936 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6120 -2.3969 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8230 2.8477 -1.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2843 0.4449 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6888 0.4563 -1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8682 -0.4570 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9744 1.4369 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6846 -0.7838 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2071 0.9323 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7494 -0.0566 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 18 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 2 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 2 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
19 20 2 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
4.2 InChl
InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11,13-14H,3-6,9,12,15-18H2,1-2H3/b8-7-,11-10-,14-13-
4.3 InChlKey
JFRWATCOFCPIBM-JPFHKJGASA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCC=CCCCCC(=O)OC
4.5 lsomeric SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=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
