3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
-7.3380 -0.7496 0.8763 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0337 -1.3782 -0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 1.4552 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 2.4663 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9917 1.4350 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 2.4695 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9831 0.3996 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6224 3.4883 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9837 -1.9860 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1353 -1.4884 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1520 -3.4409 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2655 0.3339 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9702 -0.0320 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 -3.9892 -0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9051 3.4702 -1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 0.9444 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2812 -5.4177 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2353 -0.6981 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9429 2.6730 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9350 1.7423 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3372 -1.6976 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9531 1.6860 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 0.4540 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 2.2428 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1147 3.4701 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7492 1.2020 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4538 2.4293 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0582 1.4628 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3941 2.7024 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2289 0.6396 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -0.5892 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7847 3.3427 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1948 4.4959 -0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0393 -1.8883 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 -1.3577 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0827 -1.5996 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2065 -2.1232 2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1078 -3.5322 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2319 -4.0788 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7649 1.3090 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0210 0.0780 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7998 0.2265 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0523 0.0611 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 -3.3450 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0865 -3.9441 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9784 4.1332 -1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8801 0.9896 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2085 -5.4900 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3546 -6.0973 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4567 -5.7559 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8329 2.7199 -1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0475 1.6595 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1596 -1.6382 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9257 -2.7113 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7218 -1.4562 -0.5074 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 5 1 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 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 26 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 12 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 15 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 2 0 0 0 0
15 46 1 0 0 0 0
16 20 2 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (9Z,11E)-octadeca-9,11-dienoate
4.2 InChl
InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h8-11H,3-7,12-18H2,1-2H3/b9-8+,11-10-
4.3 InChlKey
KVIWYYOMPLJRMC-OCBXPSTGSA-N
4.4 Canonical SMILES
CCCCCCC=CC=CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCCCC/C=C/C=C\CCCCCCCC(=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
