3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
3.8248 -1.0202 1.0735 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.3246 -0.9014 0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8204 -0.2126 -1.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0597 -0.5071 0.4412 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2853 -0.0809 -0.1700 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1836 0.4397 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5185 2.3223 -0.3049 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6065 1.3828 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8547 1.8974 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 -1.9518 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1900 3.7689 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6819 -2.3921 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5591 -2.0949 -1.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5937 -0.6503 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9641 -0.4546 1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2659 -0.1866 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1253 0.1997 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3672 0.3809 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6083 2.2624 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5368 1.7002 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7871 1.4935 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6612 2.5396 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8218 2.0331 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5981 -2.6138 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 4.0846 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 4.4445 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0851 3.8935 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5815 -1.9226 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8153 -3.4746 0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6326 -2.1781 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3939 -1.5246 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7725 -3.1453 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6495 -1.8511 -1.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 5 1 0 0 0 0
2 14 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 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
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
4.2 InChl
InChI=1S/C11H19ClO2/c1-7(2)9-5-4-8(3)6-10(9)14-11(12)13/h7-10H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
4.3 InChlKey
KIUPCUCGVCGPPA-KXUCPTDWSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)OC(=O)Cl)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)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
