3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-10.9799 -2.3044 1.9768 F 0 0 0 0 0 0 0 0 0 0 0 0
8.6249 -1.2574 0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5371 0.0999 -0.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3124 -2.4373 -1.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5413 1.5729 0.1706 N 0 0 1 0 0 0 0 0 0 0 0 0
6.4635 -0.5519 0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7382 0.7833 0.1921 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3101 0.1281 0.1340 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0866 -0.7711 -0.4614 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4027 0.4880 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 0.5552 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7838 1.8625 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 -0.5875 -1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9555 1.8361 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6629 0.5660 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7417 1.8200 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2834 -0.5627 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8654 2.8050 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2639 -1.5093 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3609 0.9899 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3710 2.7009 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4585 -1.4937 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8778 2.4013 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3976 2.5057 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3254 -0.8001 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8143 2.4214 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5435 2.8827 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6927 -2.1812 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4300 2.3238 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1591 2.7851 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1561 -1.0910 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5198 -1.4447 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2331 -3.5762 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8868 -1.7327 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0392 -2.1481 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1811 -2.0267 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5448 -2.3803 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3754 -2.6714 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1257 -1.4197 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9590 0.6047 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9205 0.9115 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3849 0.3587 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2943 2.2169 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5620 2.5929 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7461 -1.5950 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8056 -0.4014 -2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0418 2.5872 1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4681 2.2344 -0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7292 0.7755 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2766 0.2482 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2942 2.8090 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2081 1.5785 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7340 -0.8636 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4866 -1.2794 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 3.1013 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1746 3.6391 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1690 -0.9286 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7351 -2.4636 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2556 -1.7208 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1649 0.5309 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1749 2.7318 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3603 3.0677 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4460 2.2817 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 3.0989 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0086 2.1047 2.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4744 2.9263 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0165 -0.5958 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9086 -1.2599 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0936 -4.2491 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5551 -4.0656 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7230 -3.5441 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6256 -1.7085 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1884 -0.7135 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7491 -2.3945 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0217 -2.6035 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0781 -1.1174 -1.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3465 -2.6974 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6973 -2.8826 -2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1738 -3.3994 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 1 0 0 0 0
2 22 1 0 0 0 0
2 28 1 0 0 0 0
3 20 2 0 0 0 0
4 22 2 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 60 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 17 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
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 21 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 23 1 0 0 0 0
21 26 2 0 0 0 0
21 27 1 0 0 0 0
23 24 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 31 2 0 0 0 0
25 32 1 0 0 0 0
26 29 1 0 0 0 0
26 63 1 0 0 0 0
27 30 2 0 0 0 0
27 64 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
28 35 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
31 36 1 0 0 0 0
31 67 1 0 0 0 0
32 37 2 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 78 1 0 0 0 0
38 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2S)-4-[[4-[2-[4-(3-fluoroanilino)piperidin-1-yl]-2-oxoethyl]phenyl]methyl]-2-methylpiperazine-1-carboxylate
4.2 InChl
InChI=1S/C30H41FN4O3/c1-22-20-33(16-17-35(22)29(37)38-30(2,3)4)21-24-10-8-23(9-11-24)18-28(36)34-14-12-26(13-15-34)32-27-7-5-6-25(31)19-27/h5-11,19,22,26,32H,12-18,20-21H2,1-4H3/t22-/m0/s1
4.3 InChlKey
MUJXXXHANUHUQH-QFIPXVFZSA-N
4.4 Canonical SMILES
CC1CN(CCN1C(=O)OC(C)(C)C)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC(=CC=C4)F
4.5 lsomeric SMILES
C[C@H]1CN(CCN1C(=O)OC(C)(C)C)CC2=CC=C(C=C2)CC(=O)N3CCC(CC3)NC4=CC(=CC=C4)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
