3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 1 0 0 0 0 0999 V2000
1.4883 1.4597 -1.1135 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 -1.1825 -0.9451 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6333 -0.2699 1.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4763 0.7106 0.1051 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1125 0.0068 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6971 -0.2454 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 1.0026 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4552 0.3365 0.1949 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0151 0.5125 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7556 -1.0418 1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5468 1.4026 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6119 -0.6905 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8374 -2.0010 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5664 1.4338 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 -0.5358 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 -0.7249 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9668 1.7088 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9774 1.5878 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 0.9846 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1477 1.2831 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8689 -0.1738 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9133 -1.7358 1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7644 -0.3811 2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 -1.6672 1.4747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5453 0.9572 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4798 1.9185 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 2.1533 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 -0.3183 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1865 2.1320 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5123 -0.6768 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5304 0.4201 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9291 -2.6457 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9332 -2.4587 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 29 1 0 0 0 0
2 6 1 0 0 0 0
2 30 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 2 0 0 0 0
12 28 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,6-dimethyloct-7-ene-2,3,6-triol
4.2 InChl
InChI=1S/C10H20O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,8,11-13H,1,6-7H2,2-4H3
4.3 InChlKey
CNYFGLAROLNGDG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(CCC(C)(C=C)O)O)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
