3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-2.0315 -5.1268 -0.1576 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7347 0.9196 -1.9901 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1423 -0.2868 -0.9294 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 1.7285 -0.2714 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8503 -0.4339 -0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5687 2.2103 0.1439 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7141 2.6533 0.5073 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9066 2.5957 -1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3452 3.8284 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1150 1.8360 -1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3763 3.4915 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1448 1.5022 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5741 2.7459 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2998 0.1786 0.2743 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0474 0.9570 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1886 -0.8377 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9590 -1.2242 2.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7051 -1.8059 -0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 0.1958 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 -1.3910 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2115 1.5600 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7923 -2.1642 2.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1725 -0.6456 3.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0848 -2.3311 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4521 -2.8322 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1789 -2.0884 -1.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8552 -2.7176 2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3151 -4.1407 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3158 -3.3970 -2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6954 1.8975 0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8894 3.2304 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4311 -4.4232 -1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2184 3.4864 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7127 0.8290 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 2.9364 -1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7826 4.5620 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4766 4.3088 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7944 0.9109 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5989 2.4527 -2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9140 2.8858 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7192 4.4167 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0223 1.0364 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7265 0.7661 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1303 3.4150 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2581 2.4610 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2708 1.6585 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0016 0.9298 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4893 -1.1074 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0287 1.4821 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 2.2628 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6282 -2.4759 3.9075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 0.4202 3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 -0.7853 2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2744 -1.1326 4.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9159 -2.7579 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1399 -2.6275 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7555 -1.3273 -2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5049 -3.4484 2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9985 -3.6166 -3.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 3.6699 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3257 -5.4420 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8435 4.2279 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4953 -0.1476 1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9850 1.0281 2.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7007 0.7667 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 15 2 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 15 1 0 0 0 0
4 46 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 21 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 30 2 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 27 2 0 0 0 0
24 55 1 0 0 0 0
25 28 1 0 0 0 0
25 56 1 0 0 0 0
26 29 2 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
28 32 2 0 0 0 0
29 32 1 0 0 0 0
29 59 1 0 0 0 0
30 34 1 0 0 0 0
31 33 2 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclohexyl-2-(3-fluoro-N-[2-(2-methylimidazol-1-yl)acetyl]anilino)-2-(2-methylphenyl)acetamide
4.2 InChl
InChI=1S/C27H31FN4O2/c1-19-9-6-7-14-24(19)26(27(34)30-22-11-4-3-5-12-22)32(23-13-8-10-21(28)17-23)25(33)18-31-16-15-29-20(31)2/h6-10,13-17,22,26H,3-5,11-12,18H2,1-2H3,(H,30,34)
4.3 InChlKey
FNYGWXSATBUBER-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C(C(=O)NC2CCCCC2)N(C3=CC(=CC=C3)F)C(=O)CN4C=CN=C4C
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
