3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
5.0905 -1.6002 0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 -3.1428 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0108 0.9490 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2093 1.8682 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0536 1.9263 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 2.7197 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2818 2.8429 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4738 3.6346 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 0.2535 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0910 -0.1649 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9993 -0.0737 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5721 -0.6461 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0038 -0.0391 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5765 -0.6809 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2470 -0.6972 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5429 -1.6474 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 -0.6626 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5474 -1.6823 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8733 -0.9916 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0307 -2.1656 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 1.3345 -2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6483 2.5557 -1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8339 2.5763 1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0116 1.4164 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3744 2.0886 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5386 3.3313 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1786 3.5363 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1801 2.2459 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6666 4.3708 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4129 4.1973 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 0.1203 -2.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2090 -0.2861 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5550 0.1608 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2147 -0.3704 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -0.9551 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9086 -2.0186 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7261 -0.8939 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9185 -2.0878 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3746 -1.7277 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1953 -3.3554 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 39 1 0 0 0 0
2 20 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-(4-hydroxyphenyl)cyclohexyl]phenol
4.2 InChl
InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2
4.3 InChlKey
SDDLEVPIDBLVHC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O
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
