3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 0 0 0 0 0 0999 V2000
4.8541 0.9159 0.2870 S 0 0 0 0 0 0 0 0 0 0 0 0
6.5624 -0.9897 0.6903 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 0.0212 -1.2351 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4197 1.0138 0.5885 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.9910 0.3008 0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2393 1.6731 -0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0344 -0.1957 -0.5937 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8369 2.1903 -0.4024 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 0.7859 1.6856 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3412 -0.1944 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5488 -1.0416 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8493 -0.4403 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5446 -1.0373 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 -0.1958 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0408 -0.7943 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8355 -0.4899 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0537 -0.8155 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7823 -1.8711 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4842 0.4484 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6727 0.6355 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1561 -1.6629 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8581 0.6567 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 -0.3989 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9233 1.2739 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4564 0.2120 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1584 0.8605 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7537 -2.0966 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0696 -1.4732 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3759 0.2105 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8606 -0.8003 2.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7538 -2.1031 1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0293 -0.4329 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1504 0.8738 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8234 0.2339 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5087 -1.4529 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1112 -0.5973 1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0920 -1.4181 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3789 -2.8616 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1485 1.2857 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8027 -2.4888 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2353 1.6584 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9328 0.8861 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7767 1.4401 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8145 2.2103 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 20 2 0 0 0 0
7 23 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[4-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]acetate
4.2 InChl
InChI=1S/C16H19F3O5S/c1-23-15(20)10-11-2-4-12(5-3-11)13-6-8-14(9-7-13)24-25(21,22)16(17,18)19/h6-9,11-12H,2-5,10H2,1H3
4.3 InChlKey
KXBHAJSVWZLHSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CC1CCC(CC1)C2=CC=C(C=C2)OS(=O)(=O)C(F)(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
