3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
3.6428 2.6429 -0.1087 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7589 3.7181 0.0408 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.6302 -0.7413 -1.9233 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9618 -4.7126 0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0978 0.6029 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3109 1.4299 -1.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4552 1.4266 1.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 1.7828 -1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 1.7078 1.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2999 2.4741 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4628 -0.8435 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6509 0.5060 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1575 -1.6801 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2720 -1.3072 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 -0.1706 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3760 1.0983 1.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 -2.9801 1.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7761 -2.6072 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7105 -0.2548 -0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7683 1.0141 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4708 -3.4437 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4355 0.3377 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0173 0.9244 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2543 2.3740 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 2.4054 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2488 0.9203 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4506 0.9335 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9366 2.4619 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 2.2996 2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5322 0.7763 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4712 -1.3418 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4720 -0.7503 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 1.6247 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 -3.6273 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3888 -2.9642 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2296 -0.7815 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3336 1.4722 1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5195 0.2716 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -4.8640 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 10 1 0 0 0 0
3 15 1 0 0 0 0
4 21 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 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 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
14 32 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4,4-difluoro-1-(2-fluorophenyl)cyclohexyl]phenol
4.2 InChl
InChI=1S/C18H17F3O/c19-16-4-2-1-3-15(16)17(9-11-18(20,21)12-10-17)13-5-7-14(22)8-6-13/h1-8,22H,9-12H2
4.3 InChlKey
HSMUKSLNDJOZQG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1(C2=CC=C(C=C2)O)C3=CC=CC=C3F)(F)F
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
