3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 1 0 0 0 0 0999 V2000
0.4168 2.3657 0.4212 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 -0.0351 0.4283 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0703 1.1567 -0.1560 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1196 -1.3636 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1490 -0.2825 -0.3743 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5704 1.0447 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3768 -1.4666 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1960 0.0476 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6356 -0.3844 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9637 -1.0758 0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4003 -0.0067 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6105 0.0049 1.5230 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0533 1.2303 -1.2401 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2456 -1.4867 -1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6058 -2.2170 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0478 -0.3150 -1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0936 1.8873 -0.3444 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7476 1.1561 1.2043 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7607 -2.4073 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5344 -1.5097 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5989 0.9984 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8025 -0.3573 1.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0572 -1.3191 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1928 0.4443 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7721 -2.0566 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7266 -1.1246 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0418 -0.8975 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0989 -0.9556 -1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4716 0.0958 -1.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9153 0.8125 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0865 3.1009 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 31 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
M ISO 4 12 2 13 2 17 2 18 2
4. 国际命名与标识
4.1 IUPAC Name
1,2,2,6-tetradeuterio-3-methyl-6-propan-2-ylcyclohexan-1-ol
4.2 InChl
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/i6D2,9D,10D
4.3 InChlKey
NOOLISFMXDJSKH-JKQVIGAJSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)O)C(C)C
4.5 lsomeric SMILES
[2H]C1(C(CCC(C1([2H])O)([2H])C(C)C)C)[2H]
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
