3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 1 0 0 0 0 0999 V2000
2.6575 -0.3753 -0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0990 -1.4727 1.4097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0407 2.3795 -0.3947 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0519 1.7238 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0937 1.3988 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7609 0.5531 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 3.5216 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8207 -0.0667 0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6920 0.4403 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5664 -1.2022 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7558 -2.3843 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 -1.1438 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2896 -1.2954 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2727 -2.0768 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4532 2.8342 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 2.4852 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6188 1.3805 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6485 0.8062 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 1.9587 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0390 -0.2144 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2342 0.9109 -1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1973 3.1577 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4500 4.0316 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0430 4.2661 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3429 -0.4459 1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5205 0.7153 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 1.0054 0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9292 -0.2054 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1031 -2.1180 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1379 -2.7558 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 -3.2130 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4748 -0.2838 0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4231 -1.9544 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7498 -2.6087 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7731 -2.8110 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0273 -1.4039 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 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 7 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 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 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
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R)-3,7-dimethyloct-7-enyl] acetate
4.2 InChl
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h11H,1,5-9H2,2-4H3/t11-/m1/s1
4.3 InChlKey
WNXJCQNXNOOMDJ-LLVKDONJSA-N
4.4 Canonical SMILES
C[C@H](CCCC(=C)C)CCOC(=O)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
7. 相关靶点
8. 相关疾病
