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
-7.3675 -0.1668 0.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0020 -1.7129 -0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2341 0.4471 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 1.3644 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5945 0.8794 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2866 0.8889 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6930 -0.1121 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4288 1.8185 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0720 0.3074 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7696 1.3657 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1195 0.5431 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4213 -0.8920 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7783 0.9936 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8014 -1.3396 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1679 -0.6649 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1218 -2.7524 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5118 -0.9675 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 0.4144 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0174 -0.5739 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0665 1.4311 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 2.3771 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 1.8789 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5440 0.9477 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4770 -0.1213 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2670 0.8112 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7235 -0.2058 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4472 -1.1075 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4356 1.9034 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2416 2.8268 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0514 0.3843 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3289 1.2874 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9075 1.3472 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1722 0.6147 -1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8829 1.2210 0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3758 -0.9644 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 -1.5702 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6410 1.0188 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5690 -0.6559 0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8443 -1.2990 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3895 -3.4674 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1120 -3.0523 -0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1207 -2.8181 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6162 -1.0719 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3982 -0.4608 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4293 -1.9487 0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 7 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 2 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 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 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-tetradec-9-enoate
4.2 InChl
InChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h6-7H,3-5,8-14H2,1-2H3/b7-6+
4.3 InChlKey
RWIPSJUSVXDVPB-VOTSOKGWSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCC/C=C/CCCCCCCC(=O)OC
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
