3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
-8.3385 1.4324 -0.1673 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8754 -0.8281 -0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6648 0.0562 0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1273 -0.3927 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6920 -1.1156 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0844 0.7837 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2685 -0.6717 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5222 0.3441 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2598 -1.0691 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1072 -0.6368 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7348 1.1457 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1126 -1.0359 -0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4457 -0.5902 -0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5726 -0.2156 -0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3742 0.2609 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7907 0.6890 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3178 1.0401 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8602 0.2139 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9867 0.5896 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3925 0.6276 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5652 0.7403 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4029 -0.9611 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2308 -1.0800 -0.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7826 -1.7874 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9797 -1.6983 1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8216 1.3433 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0051 1.4508 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0724 -0.0014 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4611 -1.7453 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3037 0.0434 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0899 0.5997 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9233 0.5732 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2726 2.0954 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9353 -1.7143 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2249 -0.7443 -0.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3310 0.6480 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8647 1.7088 0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2862 0.0162 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4579 2.0443 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 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 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 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 2 3 0 0 0
7 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 3 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 14 3 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 3 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 19 3 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl hexadeca-6,8,14-trien-10,12-diynoate
4.2 InChl
InChI=1S/C17H20O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-4,9-12H,13-16H2,1-2H3
4.3 InChlKey
JIMWCIOPOCCJKS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=CC#CC#CC=CC=CCCCCC(=O)OC
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
