3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
6.6941 -0.1847 2.3232 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0896 4.7745 -0.1152 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6943 3.3011 -1.6045 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5987 3.4541 -1.0026 F 0 0 0 0 0 0 0 0 0 0 0 0
9.3134 -0.6900 1.7597 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6497 1.1823 0.7075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3207 -0.5872 -2.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6913 1.9613 0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0656 -1.4470 -0.9832 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8765 -0.0503 0.1244 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8846 1.1521 0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1178 -1.2500 -0.0946 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0211 1.7397 0.9014 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.2477 0.7106 0.9588 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8392 -0.9372 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7856 -1.1595 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1943 -0.3991 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5996 -0.6201 0.4566 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6416 -2.0304 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0305 -1.2813 -2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5195 -0.8983 -0.1442 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7956 -1.9322 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3255 -1.7942 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0342 0.4570 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6227 0.5735 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 -1.0642 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 -0.8993 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2239 -0.4065 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 2.5199 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7194 1.2998 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9298 0.6901 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0341 -0.6604 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4212 -1.3931 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8767 -1.5888 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8712 3.5159 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3751 -0.9180 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7619 -1.6506 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2506 -1.6153 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7389 -1.4131 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8783 -0.4609 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2758 -1.9136 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3715 -0.2028 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2468 -1.6327 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9418 -0.3379 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8184 0.6193 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5305 -0.2407 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0157 -3.0267 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9129 -2.1786 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5568 -0.8440 -2.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3883 -2.2791 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8503 -1.0212 -1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8412 -2.3739 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2607 -2.6657 1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 -2.8039 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2571 -1.4293 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8021 1.2054 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7310 0.0262 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 -1.4743 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1369 2.6047 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4392 2.7422 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2700 2.6599 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6771 -1.5791 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3725 -2.4713 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0457 -2.0347 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8261 -2.5154 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7830 -1.6132 -0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9477 -0.4576 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 35 1 0 0 0 0
5 36 1 0 0 0 0
6 25 2 0 0 0 0
7 26 2 0 0 0 0
8 30 2 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 30 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 29 1 0 0 0 0
12 21 1 0 0 0 0
12 26 1 0 0 0 0
12 58 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 61 1 0 0 0 0
14 31 1 0 0 0 0
14 40 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
18 27 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 23 1 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
27 32 2 0 0 0 0
27 33 1 0 0 0 0
28 31 2 0 0 0 0
28 34 1 0 0 0 0
29 35 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
32 36 1 0 0 0 0
33 37 2 0 0 0 0
33 62 1 0 0 0 0
34 38 2 0 0 0 0
34 63 1 0 0 0 0
36 39 2 0 0 0 0
37 39 1 0 0 0 0
37 64 1 0 0 0 0
38 40 1 0 0 0 0
38 65 1 0 0 0 0
39 66 1 0 0 0 0
40 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
4.2 InChl
InChI=1S/C26H27F5N6O3/c27-18-4-1-3-17(21(18)28)15-6-7-19(23(38)36(13-15)14-26(29,30)31)33-24(39)35-11-8-16(9-12-35)37-20-5-2-10-32-22(20)34-25(37)40/h1-5,10,15-16,19H,6-9,11-14H2,(H,33,39)(H,32,34,40)/t15-,19-/m1/s1
4.3 InChlKey
CGDZXLJGHVKVIE-DNVCBOLYSA-N
4.4 Canonical SMILES
C1CC(C(=O)N(CC1C2=C(C(=CC=C2)F)F)CC(F)(F)F)NC(=O)N3CCC(CC3)N4C5=C(NC4=O)N=CC=C5
4.5 lsomeric SMILES
C1C[C@H](C(=O)N(C[C@@H]1C2=C(C(=CC=C2)F)F)CC(F)(F)F)NC(=O)N3CCC(CC3)N4C5=C(NC4=O)N=CC=C5
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
