3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
27 26 0 0 0 0 0 0 0999 V2000
-4.7502 0.2046 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7710 -0.1772 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1334 0.5729 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4287 -0.6014 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 -0.0206 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 -0.4174 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1908 0.1665 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4838 -0.2872 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 0.2962 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9277 -0.1565 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0807 0.4202 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3472 1.0520 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8512 -0.6293 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1883 -1.0120 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 0.6644 -1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5842 -0.2664 -0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0797 1.4291 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7930 0.8382 0.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4171 -1.4431 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3031 0.8141 -1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 -1.2645 0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1765 1.0124 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4958 -1.1413 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6250 1.1507 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9562 -1.0093 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0229 0.0386 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1146 1.2741 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 4 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 5 2 3 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 3 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
8 9 2 3 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
10 11 2 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
undeca-1,3,5,7-tetraene
4.2 InChl
InChI=1S/C11H16/c1-3-5-7-9-11-10-8-6-4-2/h3,5,7-11H,1,4,6H2,2H3
4.3 InChlKey
IQQBFWHNQBNSSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC=CC=CC=CC=C
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
