3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 1 0 0 0 0 0999 V2000
-2.1324 -0.0932 0.3322 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5791 1.2302 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1082 1.4137 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7233 0.1668 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3182 -1.2735 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2105 0.3500 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1639 -1.0396 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6130 -0.2503 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 -0.4424 1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8650 -0.0616 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0373 -0.0870 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1619 2.0757 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6731 1.2537 -1.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 1.7334 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3058 2.2250 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6029 -1.4854 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5517 -2.1719 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4413 1.4093 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7855 -1.9198 -0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7771 -0.2489 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0047 -1.1909 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1982 0.5685 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6850 -1.5247 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3013 -0.1699 2.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8579 -0.2304 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -1.1335 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9371 0.1643 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4312 0.4852 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 7 2 0 0 0 0
5 7 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-methyl-1-propan-2-ylcyclohexene
4.2 InChl
InChI=1S/C10H18/c1-8(2)10-6-4-9(3)5-7-10/h6,8-9H,4-5,7H2,1-3H3/t9-/m0/s1
4.3 InChlKey
YYCPSEFQLGXPCO-VIFPVBQESA-N
4.4 Canonical SMILES
C[C@@H]1CCC(=CC1)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
7. 相关靶点
8. 相关疾病
