3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
0.5242 2.7083 0.4073 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7055 -0.0427 0.4271 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0744 1.1311 -0.1986 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1025 -1.3850 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1577 -0.3070 -0.3682 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5763 1.0365 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3930 -1.4701 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1954 -0.0144 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6464 -0.3925 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 -1.1300 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3822 -0.1342 -1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6059 0.0241 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 1.1572 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5803 -2.2263 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2221 -1.5475 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 -0.3782 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1041 1.8536 -0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7581 1.1653 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7816 -2.4244 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5500 -1.4701 1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6380 0.9323 0.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1988 0.4216 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0691 -1.3388 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8186 -0.3271 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7289 -2.1216 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 -0.9771 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 -1.1378 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0774 -1.1018 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4515 -0.0432 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8923 0.6613 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 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
(1S,2R,4R)-2-chloro-4-methyl-1-propan-2-ylcyclohexane
4.2 InChl
InChI=1S/C10H19Cl/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
4.3 InChlKey
OMLOJNNKKPNVKN-KXUCPTDWSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)Cl)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@@H](C1)Cl)C(C)C
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
