3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
0.0023 1.6891 -0.2845 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8571 -0.4879 0.3233 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4231 -1.2157 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0767 0.7852 -0.5103 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0642 -1.4282 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5896 0.5373 -0.2573 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3887 1.4811 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3681 -0.7255 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7068 -0.3667 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5625 -2.4741 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2485 -1.6655 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8762 1.2460 0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0467 0.1177 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4403 -0.1415 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 0.8848 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6003 0.6254 -1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9834 1.1385 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 -0.1837 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1148 0.5802 -1.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9732 -2.2890 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2120 -1.8108 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6959 0.2401 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5281 2.3578 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3191 1.8794 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2066 -1.4187 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 -0.4658 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1465 -3.2647 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5592 -2.9194 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4368 -2.2456 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1093 -2.2686 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5847 -2.3590 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1204 -0.8575 -2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0511 2.1314 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7395 0.5819 0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8316 1.5684 1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0371 1.9785 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4541 -0.0700 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2125 -0.4936 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5047 1.2848 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2054 0.8255 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8862 1.7363 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 36 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 18 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-ol
4.2 InChl
InChI=1S/C16H24O/c1-12-9-10-14(15(17)11-12)16(2,3)13-7-5-4-6-8-13/h4-8,12,14-15,17H,9-11H2,1-3H3/t12-,14-,15-/m1/s1
4.3 InChlKey
WTQIZFCJMGWUGZ-BPLDGKMQSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)O)C(C)(C)C2=CC=CC=C2
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)(C)C2=CC=CC=C2
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
