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
4.8382 -0.8916 -0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4170 0.9836 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 -1.0219 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2067 0.3430 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3151 -0.3878 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 0.5157 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1647 -0.4489 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0571 0.2381 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 0.8193 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5363 0.2598 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5060 -0.4093 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4611 0.7504 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3304 2.0716 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1260 -2.0980 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1286 -0.9204 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 0.5098 -1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4658 -0.5507 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5685 0.9995 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7048 0.7524 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3581 -0.6196 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8601 0.4122 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3047 1.9046 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3761 0.6624 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6366 0.4273 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6705 -1.1476 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3649 -0.7817 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4617 -0.5974 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 25 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 5 2 3 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 8 2 3 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 2 0 0 0 0
10 24 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
deca-3,6,9-trien-1-ol
4.2 InChl
InChI=1S/C10H16O/c1-2-3-4-5-6-7-8-9-10-11/h2,4-5,7-8,11H,1,3,6,9-10H2
4.3 InChlKey
KWGDFTQDIHRGEF-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCC=CCC=CCCO
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
