3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 1 0 0 0 0 0999 V2000
-4.2530 -1.9983 -0.1519 Br 0 0 0 0 0 0 0 0 0 0 0 0
-1.4190 1.2256 -0.2635 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1090 0.6969 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4288 0.1280 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5936 -0.3556 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0581 2.2499 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9393 -0.7133 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8509 -0.8464 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0952 -0.3482 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3160 -0.8859 0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3514 0.8473 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1544 1.7575 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5681 1.5454 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 0.2744 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2839 0.6155 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9942 -0.5183 -1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 0.0318 -1.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0505 -1.2312 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9960 2.6333 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3878 3.1039 0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2675 1.8229 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 -0.1195 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1469 -1.2996 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7147 -1.6990 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0659 -1.1942 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7552 -0.1223 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0775 -1.7564 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4517 1.3383 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9582 0.5526 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9061 1.6077 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 7 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 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-8-bromo-2,6-dimethyloct-2-ene
4.2 InChl
InChI=1S/C10H19Br/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-8H2,1-3H3/t10-/m0/s1
4.3 InChlKey
QPKCDMXLSDFCQD-JTQLQIEISA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)CCBr
4.5 lsomeric SMILES
C[C@@H](CCC=C(C)C)CCBr
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
