3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 0 0 0 0 0 0999 V2000
-6.0150 -0.4180 -0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4908 -0.1890 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7377 0.6171 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 0.5316 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 -0.0927 -0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0669 -0.2418 -0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3457 0.4893 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 -0.3424 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1106 -1.4604 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2874 0.7282 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8801 0.3782 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4729 -0.3554 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4984 -1.1710 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7074 1.5875 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 0.8310 1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 0.7109 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 1.5159 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0935 -0.2506 -1.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0311 -1.2192 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -0.4369 -1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 1.4548 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 0.6978 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 -1.3059 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6128 -0.5839 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1003 -1.9149 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3936 -2.1619 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9125 -1.3802 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2717 1.7053 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3220 0.8964 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2103 0.2181 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9702 1.3192 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9040 0.6093 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9318 -1.2506 0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 33 1 0 0 0 0
2 3 1 0 0 0 0
2 4 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 14 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 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 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-methylnonan-1-ol
4.2 InChl
InChI=1S/C10H22O/c1-10(2)8-6-4-3-5-7-9-11/h10-11H,3-9H2,1-2H3
4.3 InChlKey
PLLBRTOLHQQAQQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCO
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 玫瑰花 |
Rose Flower |
Flos Rosae Rugosae |
7. 相关靶点
8. 相关疾病
