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
1.6269 -0.8871 -0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6326 0.2275 0.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0057 0.3339 -0.5078 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4811 0.0069 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2246 -0.6786 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 0.7269 -1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1367 1.3272 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6354 -1.0175 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7346 -0.2537 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9453 -0.7836 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2931 2.6536 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1221 -0.6512 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6352 1.1194 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 -2.1235 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0076 0.9250 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5253 -0.6660 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2071 -0.0677 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7226 -1.6160 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9043 -0.1455 -2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1406 1.4480 -2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7095 1.2043 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0466 0.9204 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7569 -1.9949 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3508 3.2615 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3606 3.1565 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5077 0.0414 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7969 -0.6420 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1409 -1.6584 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1393 1.1336 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 1.4808 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1303 1.8499 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3507 -2.8438 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9063 -2.4590 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5146 -2.0414 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 11 2 0 0 0 0
7 22 1 0 0 0 0
8 9 2 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 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
3,7-dimethylocta-1,6-dien-3-yl acetate
4.2 InChl
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3
4.3 InChlKey
UWKAYLJWKGQEPM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC(C)(C=C)OC(=O)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 |
| 葡萄柚 |
Grapefruit |
Citrus paradisi |
7. 相关靶点
8. 相关疾病
