3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
6.3519 0.1485 0.7619 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3678 -1.7679 0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2936 -1.9512 -0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4798 -2.9598 0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0688 0.1440 -0.8523 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0849 0.2851 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4130 0.6826 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 1.5513 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2844 1.6034 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2228 2.4706 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5177 2.8387 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 -0.4458 -1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3477 -0.6791 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 -0.8673 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 -1.9334 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4218 0.1457 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2105 1.2525 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9289 -0.9601 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5446 1.2535 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2629 -0.9590 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0708 0.1477 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 -0.1828 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1736 1.2303 -1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9922 2.1330 -0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4728 1.2916 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6692 1.0625 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1589 1.9168 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6662 3.3846 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4542 1.9903 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2859 3.4661 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1490 3.4389 1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0109 0.2018 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6782 -1.3338 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 -0.9597 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9756 -0.2217 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 0.9842 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8484 -2.5679 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8106 2.1190 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3694 -1.8526 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1740 2.1150 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6744 -1.8192 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 15 1 0 0 0 0
2 37 1 0 0 0 0
3 14 2 0 0 0 0
4 15 2 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 36 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 13 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 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
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 2 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclohexyl]acetic acid
4.2 InChl
InChI=1S/C16H20FNO3/c17-12-4-6-13(7-5-12)18-14(19)10-16(11-15(20)21)8-2-1-3-9-16/h4-7H,1-3,8-11H2,(H,18,19)(H,20,21)
4.3 InChlKey
NWYDUMKUVBYKQI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)(CC(=O)NC2=CC=C(C=C2)F)CC(=O)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
