3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
-6.1382 0.4140 -0.3003 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0860 1.0021 0.7937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4422 -1.2360 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8618 -0.4843 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6892 -0.3561 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1073 -1.3707 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 -1.1604 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3745 -0.5737 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2126 -0.2900 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6534 -1.4161 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4826 -1.0889 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9318 -0.6523 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7885 -0.3444 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9679 0.9584 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3159 1.6168 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2615 1.1675 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9023 1.5653 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3479 2.2487 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 -1.6699 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5288 -2.0746 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9578 0.3455 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8052 -0.0381 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6151 0.4769 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7405 0.0782 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1854 -1.7990 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0124 -2.2071 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9154 -1.5774 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0228 -2.0062 0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2851 -0.1393 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 0.2653 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2640 0.1092 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1336 0.5643 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5616 -2.2659 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7422 -1.8260 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5431 -1.9397 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4018 -1.5099 -1.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7826 -1.3420 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8663 -0.2516 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6702 -0.9528 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1163 1.5992 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2186 2.6579 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0060 1.1317 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0486 0.5323 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8752 2.0669 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2484 2.0672 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4114 1.8039 -2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2478 2.8457 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4759 2.9032 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-tetradec-11-enyl] acetate
4.2 InChl
InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h4-5H,3,6-15H2,1-2H3/b5-4+
4.3 InChlKey
YJINQJFQLQIYHX-SNAWJCMRSA-N
4.4 Canonical SMILES
CCC=CCCCCCCCCCCOC(=O)C
4.5 lsomeric SMILES
CC/C=C/CCCCCCCCCCOC(=O)C
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
