3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 1 0 0 0 0 0999 V2000
2.3922 1.5227 -0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 -0.0943 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 -0.2225 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5446 -1.2443 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7321 0.9437 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1596 -1.1339 -0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3336 -0.8927 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9444 -1.0005 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1367 0.8375 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0947 0.3706 0.1995 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5136 0.4155 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5797 0.4980 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9995 0.8628 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 -0.0811 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2950 -1.1686 -0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8207 -0.2522 1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9735 -2.2020 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 -1.2565 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7887 0.9643 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 1.8926 0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0694 -1.1713 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 -0.9227 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8953 -1.7809 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8570 -0.9752 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1167 0.8489 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7481 1.6804 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6239 -0.0872 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0822 0.4222 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6715 0.3882 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 2.3089 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5803 0.5317 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4766 0.5330 1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 30 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 2 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
11 12 2 0 0 0 0
11 29 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5E)-undeca-1,5-dien-3-ol
4.2 InChl
InChI=1S/C11H20O/c1-3-5-6-7-8-9-10-11(12)4-2/h4,8-9,11-12H,2-3,5-7,10H2,1H3/b9-8+/t11-/m1/s1
4.3 InChlKey
JYWXEBALSPBIIA-ANYFNZRUSA-N
4.4 Canonical SMILES
CCCCC/C=C/C[C@@H](C=C)O
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
