3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-5.0204 4.9731 1.0636 I 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 -0.8061 -1.3635 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7295 -2.5329 -3.4238 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9285 0.1200 3.1180 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 -2.0411 0.2442 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2871 1.9711 -0.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6220 -3.4071 1.9671 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 1.7019 -2.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7633 -1.8442 1.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0679 0.6161 -0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5510 -0.7915 0.8801 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6704 -1.1332 0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3561 0.1989 1.1040 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3693 -0.9880 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8386 -1.6817 1.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2822 0.0924 2.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5856 -0.6430 2.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3590 -0.0190 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2777 -0.0253 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3464 -2.6468 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4916 1.4535 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 -2.5993 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 2.8341 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 -1.6945 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0290 -3.4816 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 3.2868 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3640 2.0476 -2.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5363 4.0335 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1489 -1.6719 -1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 -3.4589 -2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9258 -2.5540 -2.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1062 0.5005 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7929 0.9299 2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9692 1.3524 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3424 2.2113 2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5189 2.6338 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 3.0632 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 0.9478 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 -1.4208 -1.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8882 -0.0078 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5673 -0.9841 2.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 -2.6242 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7854 -0.3760 3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5409 1.1115 2.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4121 -1.7120 1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2477 -0.5671 2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8627 0.5506 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2245 -1.0133 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5725 1.0041 1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1961 -0.5766 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 -2.8658 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2056 -4.1904 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2605 3.9342 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 2.4196 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5037 3.8286 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6193 2.5649 -3.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9742 1.0482 -2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2360 1.9162 -3.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 4.8400 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 3.8287 -2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9577 4.4275 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6923 -4.1453 -3.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3076 -1.1584 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4183 1.0548 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8727 2.5258 2.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3946 3.2840 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 29 1 0 0 0 0
3 31 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 51 1 0 0 0 0
6 21 1 0 0 0 0
6 23 1 0 0 0 0
7 20 2 0 0 0 0
8 21 2 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 21 1 0 0 0 0
11 24 1 0 0 0 0
11 32 1 0 0 0 0
11 63 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
25 30 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 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 65 1 0 0 0 0
36 37 1 0 0 0 0
36 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2R)-2-[1-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzoyl]-3-hydroxyazetidin-3-yl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C26H29F3IN3O4/c1-25(2,3)37-24(35)33-11-5-4-6-20(33)26(36)13-32(14-26)23(34)16-8-9-17(27)21(29)22(16)31-19-10-7-15(30)12-18(19)28/h7-10,12,20,31,36H,4-6,11,13-14H2,1-3H3/t20-/m1/s1
4.3 InChlKey
MBDPIJDSBJZNGV-HXUWFJFHSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCCC1C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCCC[C@@H]1C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
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
