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
5.8114 -1.5872 -1.8581 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8848 2.5974 2.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4194 1.1570 -0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1085 -3.0782 -1.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9059 -4.9427 -1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 2.0601 0.3119 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6221 0.4432 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5840 -0.4273 -0.1351 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3835 2.2663 -0.4912 N 0 0 0 0 0 0 0 0 0 0 0 0
8.9612 -5.1121 1.5828 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2053 3.3678 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4953 2.2971 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8573 3.1779 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0074 2.2722 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6584 3.1218 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7054 1.9827 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8652 1.6004 1.7719 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6632 1.4165 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2764 0.6521 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6784 0.5230 2.4980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7024 3.3902 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5867 1.6773 2.9094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8108 -0.8576 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5239 -1.3796 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2893 4.5310 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9614 -1.5997 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3562 -2.7199 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7758 -2.9319 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6635 4.5176 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7173 2.2906 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4973 -3.4840 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3986 3.3799 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9384 -3.7573 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6717 0.0683 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6074 -1.0623 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1348 -1.8407 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9499 -1.3340 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0046 -2.8907 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8195 -2.3841 2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3468 -3.1625 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2376 -4.2383 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7947 4.3414 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9194 1.3048 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6571 2.4919 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2773 4.0000 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3094 2.2535 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4462 1.4679 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4593 3.2123 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 4.0982 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8427 2.9299 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8789 2.0669 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2294 2.8168 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9556 1.8802 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3647 2.3559 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5844 1.0960 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1586 0.0255 3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1683 -0.2209 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6366 1.5710 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5119 1.9844 3.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7111 5.4157 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9398 -1.1435 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3669 -3.1578 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1608 5.3921 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3619 -4.5212 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4710 3.3533 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9253 -0.2758 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1427 0.3774 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8859 -3.6428 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5486 -0.7347 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4073 -3.4883 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0772 -2.5833 3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 17 1 0 0 0 0
2 22 1 0 0 0 0
3 30 1 0 0 0 0
3 34 1 0 0 0 0
4 33 1 0 0 0 0
4 68 1 0 0 0 0
5 33 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
8 19 2 0 0 0 0
8 24 1 0 0 0 0
9 21 2 0 0 0 0
9 30 1 0 0 0 0
10 41 3 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 21 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 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 19 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 25 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
25 29 2 0 0 0 0
25 60 1 0 0 0 0
26 28 2 0 0 0 0
26 61 1 0 0 0 0
27 31 2 0 0 0 0
27 62 1 0 0 0 0
28 31 1 0 0 0 0
28 33 1 0 0 0 0
29 32 1 0 0 0 0
29 63 1 0 0 0 0
30 32 2 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
34 35 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 39 2 0 0 0 0
37 69 1 0 0 0 0
38 40 2 0 0 0 0
38 70 1 0 0 0 0
39 40 1 0 0 0 0
39 71 1 0 0 0 0
40 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
4.2 InChl
InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1
4.3 InChlKey
HYBAKUMPISVZQP-DEOSSOPVSA-N
4.4 Canonical SMILES
C1CN(CCC1C2=NC(=CC=C2)OCC3=C(C=C(C=C3)C#N)F)CC4=NC5=C(N4CC6CCO6)C=C(C=C5)C(=O)O
4.5 lsomeric SMILES
C1CO[C@@H]1CN2C3=C(C=CC(=C3)C(=O)O)N=C2CN4CCC(CC4)C5=NC(=CC=C5)OCC6=C(C=C(C=C6)C#N)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
