3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 1 0 0 0 0 0999 V2000
-3.7838 0.8609 -2.2560 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1219 1.6016 0.0103 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9695 -2.4416 0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3243 1.0851 1.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2156 1.5218 -0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1122 -2.5323 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4783 -0.0569 0.8632 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8295 3.7272 -0.1823 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8243 -2.1066 -0.6871 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3615 -3.3556 1.1338 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9925 -1.4017 0.9927 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8540 -2.3749 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7718 -1.8040 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1908 1.0693 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4531 2.3148 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 -2.6954 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1605 3.9581 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8807 -2.6419 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3812 -1.3364 -1.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6437 -2.4751 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4457 2.4704 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9726 -3.2399 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3396 -2.1840 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6816 -3.4715 1.6029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4837 3.3302 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 3.3422 1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 4.7551 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0147 -3.7539 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5990 -3.0124 -1.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0994 -1.7068 -2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 4.6014 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2083 -2.5448 -2.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9253 -2.6491 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0305 2.3687 -1.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1659 3.7077 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2593 1.7847 -1.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3949 3.1236 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9415 2.1620 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6818 -1.3947 1.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 -3.3773 1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3475 -2.0098 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5489 0.0429 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2375 3.5373 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2937 5.0327 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1939 -3.0145 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -0.6995 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 -1.5863 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0806 -3.9014 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4238 3.2763 2.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6076 5.6944 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2718 -4.3550 2.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8751 -1.5447 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4619 -3.6654 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7927 -1.3467 -3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 5.4084 2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8710 -3.8613 1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7668 -2.8341 -3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5110 2.0629 -2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 4.4622 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9276 3.4188 1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 38 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 14 2 0 0 0 0
5 21 2 0 0 0 0
6 33 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 42 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
8 27 1 0 0 0 0
9 20 1 0 0 0 0
9 33 1 0 0 0 0
9 52 1 0 0 0 0
10 22 1 0 0 0 0
10 33 1 0 0 0 0
10 56 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
15 21 1 0 0 0 0
15 26 2 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 29 1 0 0 0 0
18 45 1 0 0 0 0
19 30 2 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
22 28 1 0 0 0 0
23 47 1 0 0 0 0
24 28 2 0 0 0 0
24 48 1 0 0 0 0
25 34 2 0 0 0 0
25 35 1 0 0 0 0
26 31 1 0 0 0 0
26 49 1 0 0 0 0
27 31 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 32 2 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
32 57 1 0 0 0 0
34 36 1 0 0 0 0
34 58 1 0 0 0 0
35 37 2 0 0 0 0
35 59 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3,4-difluorophenyl)methyl]-2-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]-1-phenylethyl]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C28H22F2N4O4/c29-21-10-8-17(13-22(21)30)15-34-12-4-7-20(27(34)36)26(35)31-25(18-5-2-1-3-6-18)16-38-19-9-11-23-24(14-19)33-28(37)32-23/h1-14,25H,15-16H2,(H,31,35)(H2,32,33,37)/t25-/m0/s1
4.3 InChlKey
GCWCGSPBENFEPE-VWLOTQADSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(COC2=CC3=C(C=C2)NC(=O)N3)NC(=O)C4=CC=CN(C4=O)CC5=CC(=C(C=C5)F)F
4.5 lsomeric SMILES
C1=CC=C(C=C1)[C@H](COC2=CC3=C(C=C2)NC(=O)N3)NC(=O)C4=CC=CN(C4=O)CC5=CC(=C(C=C5)F)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
