3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 76 0 1 0 0 0 0 0999 V2000
2.8737 0.5902 -3.5475 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7888 2.4979 -3.9582 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 -6.3500 0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 3.9947 1.7572 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9794 1.8143 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1023 -0.9575 0.6327 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6689 1.7253 1.1484 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2815 1.2051 0.9727 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9691 1.4597 -1.4445 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8515 -2.2762 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9326 -2.8223 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2495 -3.3214 1.5273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6938 -4.1445 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0154 -4.6402 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0962 -5.1776 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0685 0.4035 1.4771 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6152 0.2461 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2130 -0.7622 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2213 0.0486 2.9636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7220 1.1789 3.8405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4283 0.5953 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5059 2.4334 3.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5833 2.7989 2.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2027 -1.6299 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2214 1.9260 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7005 1.1366 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7096 0.2842 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4630 -1.0743 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 -7.1704 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7746 1.1454 -1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1979 2.8997 -0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0178 0.8175 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3041 1.3386 -2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7276 3.0927 -1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8120 1.4266 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7877 0.8660 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2806 2.3123 -2.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6645 1.7313 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4396 0.3577 -2.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8681 -2.0806 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 -2.0908 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0613 -2.9770 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 -3.5196 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2708 -2.9386 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7495 -3.9774 -0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6896 -4.5138 -1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5380 -5.3836 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0277 -4.5028 1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0755 -5.4283 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6953 -0.3168 0.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2820 -0.1307 3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6877 -0.8764 3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6523 1.3504 3.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8444 0.9166 4.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5383 2.3271 3.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 3.2767 4.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0349 -2.6854 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8777 2.1960 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2540 -1.7310 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2227 -8.0849 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9238 -6.6827 -2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5739 -7.4535 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0132 0.3830 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6013 3.4990 0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4944 3.8444 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1675 0.9116 2.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6387 1.8877 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0713 2.6404 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5668 -0.7289 -3.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0709 0.8004 -3.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3993 0.5908 -3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 37 1 0 0 0 0
3 15 1 0 0 0 0
3 29 1 0 0 0 0
4 23 2 0 0 0 0
5 9 1 0 0 0 0
5 35 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
7 25 1 0 0 0 0
8 17 2 0 0 0 0
8 21 1 0 0 0 0
9 36 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 50 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
24 28 2 0 0 0 0
24 57 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 27 2 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 33 1 0 0 0 0
30 63 1 0 0 0 0
31 34 2 0 0 0 0
31 64 1 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
33 37 2 0 0 0 0
34 37 1 0 0 0 0
34 65 1 0 0 0 0
35 38 1 0 0 0 0
36 39 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-methoxycyclohexyl)benzimidazol-2-yl]piperidin-2-one
4.2 InChl
InChI=1S/C30H32F2N4O3/c1-17-29(18(2)39-34-17)19-7-14-26-25(15-19)33-30(36(26)20-8-11-22(38-3)12-9-20)27-5-4-6-28(37)35(27)21-10-13-23(31)24(32)16-21/h7,10,13-16,20,22,27H,4-6,8-9,11-12H2,1-3H3/t20?,22?,27-/m0/s1
4.3 InChlKey
SKDNDJWEBPQKCS-RIQBOWGZSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)C4CCCC(=O)N4C5=CC(=C(C=C5)F)F)C6CCC(CC6)OC
4.5 lsomeric SMILES
CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)[C@@H]4CCCC(=O)N4C5=CC(=C(C=C5)F)F)C6CCC(CC6)OC
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
