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
-4.8995 -0.3173 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9173 0.7962 0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5755 -2.8796 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0358 1.7726 0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4603 -2.7976 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5124 0.6639 1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0970 -2.5347 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3049 1.9173 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4430 -1.4445 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5371 -0.6922 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 -2.5807 -1.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 2.2815 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7644 0.4159 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9954 1.5333 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2444 0.7494 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8513 1.5527 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5448 1.1787 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4588 1.9070 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2449 -0.1638 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7978 -1.3582 1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 -3.8959 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9887 -2.2107 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9906 2.7256 1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0982 1.5899 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4827 -3.0860 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1120 -3.5341 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1402 0.6289 2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5015 0.9166 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9947 -1.5316 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6630 -3.2318 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7932 2.7164 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4246 1.0037 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 -1.0760 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5042 -1.0595 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6544 -0.5301 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3453 0.2325 0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6366 3.1932 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 -3.5810 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7671 -2.3296 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6635 -1.8690 -2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1095 2.4690 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4198 1.7049 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3718 1.6746 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6867 0.8808 -1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3257 0.2885 -1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0770 0.6469 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 2.8040 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6366 -2.2574 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8735 -1.2265 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3206 -1.4567 2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 5 1 0 0 0 0
3 7 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 8 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 2 3 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 2 3 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 18 2 3 0 0 0
17 45 1 0 0 0 0
18 47 1 0 0 0 0
19 20 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
hexadeca-4,6,11-trienyl acetate
4.2 InChl
InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7,11-14H,3-5,8-10,15-17H2,1-2H3
4.3 InChlKey
OBUFHUJYTJTQRE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC=CCCCC=CC=CCCCOC(=O)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
