3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
3.5500 -1.2866 -0.1715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 -0.5795 -1.4228 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7508 -3.4016 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0033 -2.3739 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2418 -3.5059 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4812 -2.2856 0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9949 -2.2347 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2354 -1.2744 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6331 -1.5315 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4005 -0.2719 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1774 2.7886 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6602 2.3526 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7870 0.9030 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6624 3.1438 -0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2678 2.4578 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2562 1.9567 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1937 3.3708 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1193 2.6969 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4050 -0.3955 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8170 -0.5291 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2909 -4.3879 0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6349 -3.1439 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1104 -2.6374 -1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4530 -1.3811 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 -4.3018 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3521 -3.8132 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9497 -3.2651 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5869 -1.9988 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0182 -1.8888 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6157 -1.8837 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4285 -0.3996 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4711 -0.0880 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3534 3.8645 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7781 2.2844 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5281 1.2691 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0411 2.8272 2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 0.8873 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8317 3.0970 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 4.0299 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5492 1.4139 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2581 1.9778 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8692 4.4018 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2801 3.7783 1.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7752 2.2160 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4147 2.3580 2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 -0.6561 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0543 0.6340 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8522 -0.2883 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1726 -1.5594 -0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4996 0.1371 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 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 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 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 2 3 0 0 0
7 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 2 3 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 3 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl hexadeca-6,9,12-trienoate
4.2 InChl
InChI=1S/C18H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h6-7,9-10,12-13H,3-5,8,11,14-17H2,1-2H3
4.3 InChlKey
MZCUMMBTDLDIGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC=CCC=CCC=CCCCCC(=O)OCC
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
