3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
1.1239 -0.7299 5.0396 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2880 -2.3149 -0.9695 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.1400 3.4209 0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3770 -0.5845 -2.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3693 0.9913 1.0396 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3814 -0.2876 -0.9218 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 1.4941 -0.6972 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6467 0.9029 -0.3498 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7630 2.9942 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2705 3.9402 -1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7753 0.4629 1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 -0.1684 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9301 0.7193 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4093 5.1636 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4436 4.3426 -2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4824 -0.7383 -1.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0167 1.4088 2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6517 -0.8858 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1347 1.0060 3.4285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7698 -1.2887 2.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5232 0.0392 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 -2.0483 -1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4368 -1.2017 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0113 -0.3428 3.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8089 -0.4930 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0130 -2.5806 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 -2.1621 -1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1678 -1.1429 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0538 -1.8029 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7871 -3.0638 -1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2082 -2.0446 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5179 -3.0049 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9042 1.4632 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3611 1.7245 -0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 3.4083 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2272 4.8630 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8263 5.8047 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2924 5.7635 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 5.0046 -3.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 3.4642 -2.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2152 4.8647 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1316 2.4608 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4350 -1.6437 0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9027 -0.4037 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3260 1.7416 4.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6673 -2.3377 3.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 1.0672 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9279 -2.6712 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6206 0.1129 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2039 -3.6009 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1845 -2.2190 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9909 -0.4285 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0282 -3.8117 -2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7786 -1.9998 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3282 -3.7069 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 29 1 0 0 0 0
3 9 2 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 16 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 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 24 2 0 0 0 0
19 45 1 0 0 0 0
20 24 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
25 29 2 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 30 1 0 0 0 0
27 51 1 0 0 0 0
28 31 2 0 0 0 0
28 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1,2-bis(4-fluorophenyl)-2-oxoethyl]-4-methyl-3-oxo-N-phenylpentanamide
4.2 InChl
InChI=1S/C26H23F2NO3/c1-16(2)24(30)23(26(32)29-21-6-4-3-5-7-21)22(17-8-12-19(27)13-9-17)25(31)18-10-14-20(28)15-11-18/h3-16,22-23H,1-2H3,(H,29,32)
4.3 InChlKey
KUEDWDDLRXOHDM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)C(C(C1=CC=C(C=C1)F)C(=O)C2=CC=C(C=C2)F)C(=O)NC3=CC=CC=C3
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
