3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 36 0 0 0 0 0 0 0999 V2000
-5.6215 3.0224 -0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1734 -0.7044 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8625 0.7331 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1112 -1.7157 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9453 1.7122 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7611 -1.4649 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5977 -1.2397 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3126 -1.0013 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9605 0.3831 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8062 -0.7839 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6184 0.1372 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1954 1.8655 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0939 -0.5403 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 -0.0804 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2119 -0.3230 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2817 -0.7397 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1394 -1.0066 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9021 1.0651 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7526 0.7797 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0397 -1.7133 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4372 -2.7210 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9139 1.4332 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0323 1.7269 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7502 -1.4831 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6107 -1.2285 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3354 3.6100 0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2831 -1.0025 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0444 -0.1597 1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7401 -0.0165 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7698 -0.7838 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5812 0.1547 -1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1860 2.0228 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4518 2.2780 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1456 2.4341 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1310 -0.5388 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5455 -0.0853 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1746 -0.3242 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 26 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 16 1 0 0 0 0
2 17 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 22 1 0 0 0 0
5 23 1 0 0 0 0
6 7 2 3 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 3 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 14 2 3 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 3 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tetradeca-5,7,9,11-tetraen-1-ol
4.2 InChl
InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h3-10,15H,2,11-14H2,1H3
4.3 InChlKey
BLTWGWDMUNKAIK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC=CC=CC=CC=CCCCCO
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
