3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 0 0 0 0 0 0999 V2000
9.2684 -4.2671 1.1825 F 0 0 0 0 0 0 0 0 0 0 0 0
9.2483 -3.7613 -0.9327 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5623 0.6409 -5.1466 F 0 0 0 0 0 0 0 0 0 0 0 0
8.1637 1.5957 0.4383 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2127 2.0610 0.7917 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2563 2.0294 0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9263 -0.6463 -0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5895 1.6189 2.4451 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0664 -3.0809 -0.8071 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.3054 -4.7309 0.3844 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9483 -3.2862 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4559 -2.9959 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7926 -2.0512 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0852 -1.8085 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3667 -0.8818 -0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4607 0.6229 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0093 0.8326 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2515 1.2314 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3089 1.2503 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3308 0.6142 1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 1.4378 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1478 2.0363 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8922 1.8231 0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9300 1.4495 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9520 0.8136 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3465 1.4234 -0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 1.8400 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0384 1.2339 -0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0828 2.4268 2.7026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3175 2.4258 2.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1777 1.2204 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6719 2.7331 2.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 1.9732 -2.9801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1998 0.2719 -1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7667 1.7776 -4.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0055 0.0762 -2.9152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 0.8291 -4.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3036 1.3665 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1684 0.1604 1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9346 -0.2351 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8183 -1.4144 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2400 -1.9734 1.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2557 -2.0003 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0743 -3.0858 1.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4556 -3.5969 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8891 -3.8797 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1804 -2.7882 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6904 -1.7769 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8506 -2.2770 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2535 -2.0483 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0223 -1.5874 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9319 0.0150 -0.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5795 -1.0969 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8296 1.4297 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8665 0.2809 2.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 1.8072 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 0.5992 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 2.0371 2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4803 0.8830 -1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8781 2.6774 3.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6523 3.0037 3.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 3.5883 2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 2.7211 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3828 -0.3301 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6864 1.0007 3.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 2.3642 -5.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8012 -0.6625 -2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1312 -0.3740 2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9229 0.3147 -0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9574 -1.5638 2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9625 -1.6137 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4113 -3.5251 2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2589 -5.3650 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5764 -5.1049 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
3 37 1 0 0 0 0
4 16 2 0 0 0 0
5 23 1 0 0 0 0
5 30 1 0 0 0 0
6 38 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 32 1 0 0 0 0
8 38 1 0 0 0 0
8 65 1 0 0 0 0
9 43 1 0 0 0 0
9 45 2 0 0 0 0
10 45 1 0 0 0 0
10 73 1 0 0 0 0
10 74 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 15 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 24 1 0 0 0 0
19 54 1 0 0 0 0
20 25 2 0 0 0 0
20 55 1 0 0 0 0
21 27 1 0 0 0 0
21 28 2 0 0 0 0
22 23 1 0 0 0 0
22 27 2 0 0 0 0
22 29 1 0 0 0 0
23 26 2 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 1 0 0 0 0
26 31 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
29 30 2 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 35 1 0 0 0 0
33 63 1 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 37 2 0 0 0 0
35 66 1 0 0 0 0
36 37 1 0 0 0 0
36 67 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 68 1 0 0 0 0
40 41 1 0 0 0 0
40 69 1 0 0 0 0
41 42 1 0 0 0 0
41 43 2 0 0 0 0
42 44 2 0 0 0 0
42 70 1 0 0 0 0
43 71 1 0 0 0 0
44 45 1 0 0 0 0
44 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(6-aminopyridin-3-yl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
4.2 InChl
InChI=1S/C35H29F3N4O3/c36-28-9-7-24(8-10-28)30-19-26(23-3-5-25(6-4-23)34(44)42-15-13-35(37,38)14-16-42)17-27-18-29(45-33(27)30)21-41-32(43)12-2-22-1-11-31(39)40-20-22/h1-12,17-20H,13-16,21H2,(H2,39,40)(H,41,43)/b12-2+
4.3 InChlKey
MRFOPLWJZULAQD-SWGQDTFXSA-N
4.4 Canonical SMILES
C1CN(CCC1(F)F)C(=O)C2=CC=C(C=C2)C3=CC(=C4C(=C3)C=C(O4)CNC(=O)C=CC5=CN=C(C=C5)N)C6=CC=C(C=C6)F
4.5 lsomeric SMILES
C1CN(CCC1(F)F)C(=O)C2=CC=C(C=C2)C3=CC(=C4C(=C3)C=C(O4)CNC(=O)/C=C/C5=CN=C(C=C5)N)C6=CC=C(C=C6)F
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
