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
1.2869 -0.9266 -0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1677 -0.7339 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0107 0.4231 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1194 -0.1016 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5429 -0.0106 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3475 -1.7834 0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 0.2724 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5473 0.5821 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1919 1.6276 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9669 0.6508 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8059 -1.4800 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1636 -0.1276 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5649 -1.7163 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5480 0.9929 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8840 1.0179 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 0.9023 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1415 -0.6975 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 0.5992 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8811 -1.0128 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3667 -2.1366 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 -1.2252 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7143 -2.6716 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6645 -0.2615 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9822 -0.3153 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2259 1.5919 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5490 -0.0179 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7589 2.2289 0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2588 1.4990 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0931 2.1853 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3359 -0.3477 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6391 1.0821 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0118 1.2738 -0.8602 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 6 1 0 0 0 0
1 11 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 7 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methylnonane
4.2 InChl
InChI=1S/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3H3
4.3 InChlKey
IALRSQMWHFKJJA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC(C)CCC
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 |
| 大皂荚 |
Gleditsiae Fructus |
- |
| 独活 |
Doubleteeth Pubescent Angelica Root |
Radix Angelicae Pubescentis |
| 黑芝麻 |
Black Sesame |
Semen Sesami Nigrum |
| 山楂 |
Chinese Hawthorn Equivalent plant: Crataegus pinna |
Crataegus pinnatifida |
7. 相关靶点
8. 相关疾病
