3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-1.3181 0.3734 -1.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1843 2.2654 -0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2752 0.0429 -0.0665 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5225 0.9026 -0.2793 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5955 -1.4488 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6588 0.4904 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7257 -1.8467 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9715 -0.9975 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 -0.1075 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 0.2568 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6818 0.0195 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0523 0.2828 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4689 -1.5713 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5792 0.7836 1.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -0.6133 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 1.0094 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1691 -0.7323 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8502 0.8904 0.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8843 0.2604 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8552 0.8418 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7009 -2.0404 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8649 -1.7059 -1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5549 1.0807 0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3939 0.7425 1.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3936 -1.7312 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9692 -2.9055 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3816 -1.2156 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7431 -1.2652 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4506 2.4988 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1088 0.2172 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9098 -0.3738 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 1.3101 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -2.2767 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5181 -1.6597 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8453 -1.8991 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6440 0.6343 1.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4430 1.8499 1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0286 0.5390 2.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7938 -1.4179 -1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1972 1.5013 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4294 -1.2012 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1232 1.7075 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 10 1 0 0 0 0
2 4 1 0 0 0 0
2 29 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 42 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-tert-butylphenoxy)cyclohexan-1-ol
4.2 InChl
InChI=1S/C16H24O2/c1-16(2,3)12-8-10-13(11-9-12)18-15-7-5-4-6-14(15)17/h8-11,14-15,17H,4-7H2,1-3H3
4.3 InChlKey
FTIXUILRMBSXNS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2O
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
