3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 42 0 0 0 0 0 0 0999 V2000
1.0739 1.0357 -1.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2284 1.7935 -0.7914 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7471 0.3989 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4744 1.2424 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6600 -0.9477 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5620 2.5816 0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5324 -1.8062 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0157 -0.0894 1.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9918 -1.4114 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2940 3.4143 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4019 -3.0961 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9522 0.9001 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5141 -2.2156 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6566 -2.0941 0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9168 -2.3829 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1848 1.3009 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1657 1.3759 -2.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5991 0.9613 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9564 0.2247 1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2706 1.4261 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6152 0.6900 0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6003 -1.4924 -0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5668 -0.7677 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7742 2.4017 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4030 3.1606 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8608 -0.2879 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0131 0.3568 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 -2.1117 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2956 -1.2406 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7427 -2.0845 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0576 3.6274 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4171 4.3673 1.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4432 2.8896 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -3.4537 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3509 -3.9871 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9436 0.4931 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9935 1.8139 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4823 -1.9155 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 -2.3770 1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2846 -2.1094 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2169 1.1149 -2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9674 0.8046 -2.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 2.4509 -2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 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 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 10 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 13 2 3 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 3 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl tetradeca-5,8-dienoate
4.2 InChl
InChI=1S/C15H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17-2/h7-8,10-11H,3-6,9,12-14H2,1-2H3
4.3 InChlKey
UZFMPMFXZHNDLT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC=CCC=CCCCC(=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
