3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 1 0 0 0 0 0999 V2000
2.2725 -0.2042 -0.4036 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8352 -1.3500 0.8541 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0883 0.0531 0.0805 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2065 -0.4166 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2557 -0.5427 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0265 1.5736 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5744 0.0356 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 2.4014 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4849 -0.6381 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2162 2.1650 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8374 -0.1229 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1886 -2.0340 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5237 -0.6756 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4855 -0.2444 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2993 -0.3698 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 -1.5064 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0293 -0.0340 2.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 -1.6358 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 -0.1778 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8418 1.0422 0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2733 3.4729 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2207 2.1425 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5238 2.2495 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4173 1.5850 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1753 3.2436 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6258 -0.7748 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9225 -0.0811 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0146 0.8856 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4570 -2.1268 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1378 -2.3229 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7828 -2.7594 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5268 0.8469 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1783 -0.6557 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4841 -0.6220 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 15 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 9 2 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 24 1 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
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5-methyl-2-prop-1-en-2-ylhex-4-enyl) acetate
4.2 InChl
InChI=1S/C12H20O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h6,12H,3,7-8H2,1-2,4-5H3
4.3 InChlKey
HYNGAVZPWWXQIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC(COC(=O)C)C(=C)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 柚花 |
Flos Citri grandis |
- |
7. 相关靶点
8. 相关疾病
