3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 44 0 0 0 0 0 0 0999 V2000
-0.8202 3.8461 -0.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5660 1.9579 0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6372 1.8470 -0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1975 1.7716 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4563 0.6404 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 2.9235 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8754 -0.6432 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 -1.6303 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1107 2.8271 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 -2.9131 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 -3.0915 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3784 -3.1592 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0422 -3.3489 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9132 -2.2062 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5927 -1.4224 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2182 3.8699 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 -0.2867 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8779 -0.4558 0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9513 -0.5261 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1119 2.7664 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6353 1.8970 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2007 1.7731 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7233 0.8326 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4821 0.7361 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5174 0.6344 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7368 3.8750 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 2.9277 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8285 -0.7594 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 -1.5155 1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4372 -3.7487 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9185 -2.9619 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2461 -3.1765 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5547 -3.0876 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4280 -4.2708 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0952 -3.4898 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0059 -2.0348 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4981 -1.5936 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4574 -0.1711 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0697 0.6422 0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7140 3.0068 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3759 3.8835 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6434 4.7825 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0271 -0.5042 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9430 -0.6391 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8621 -0.4736 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 2 3 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 3 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 2 3 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl hexadeca-6,9,12,15-tetraenoate
4.2 InChl
InChI=1S/C17H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3,5-6,8-9,11-12H,1,4,7,10,13-16H2,2H3
4.3 InChlKey
FHWDNFIEIFBMRH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCCCC=CCC=CCC=CCC=C
4.5 lsomeric SMILES
-
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
