3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
-3.2662 -1.2551 1.7659 F 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 3.0339 2.3541 F 0 0 0 0 0 0 0 0 0 0 0 0
5.3004 1.6422 2.1887 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4670 3.6318 1.3415 F 0 0 0 0 0 0 0 0 0 0 0 0
0.4291 0.8000 -3.5286 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4502 0.7783 0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5075 0.8323 -0.9451 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0569 -4.4726 -0.0771 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6997 1.6976 -1.3704 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0183 0.7796 -1.0325 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4850 1.4869 -2.3012 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2437 1.1257 -3.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7297 1.3831 -3.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2771 0.6196 -2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 -4.7944 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3434 -4.4412 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9432 -6.3014 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4653 -0.6210 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8831 -5.6108 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 -6.8038 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0103 1.2821 -2.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2292 0.8905 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 -3.1792 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6700 -0.8638 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7546 -1.6574 -1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1646 -2.1428 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2489 -2.9365 -1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4946 1.0964 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 1.6612 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2514 2.3809 2.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 -0.0154 2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6520 2.1224 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5512 2.5537 3.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9315 1.1655 -2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7277 3.5894 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3374 0.1572 3.4165 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0945 1.4418 3.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 2.0877 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3129 1.1311 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8639 1.5920 -0.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6008 2.5883 1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3455 1.5442 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6733 1.3917 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6312 2.5686 -2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0716 0.0916 -3.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8900 1.7476 -4.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8929 2.4577 -3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2817 1.1012 -4.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3205 0.9153 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2941 -0.4561 -2.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5054 -4.3302 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8919 -4.3866 1.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4861 -3.4881 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0241 -6.7969 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2941 -6.5156 2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8368 -5.3806 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 -5.8179 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 -7.6481 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 -7.1498 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1205 -5.1798 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4056 -0.0630 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3748 -1.5156 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4609 -2.2730 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4833 -3.7364 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1828 2.1094 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9959 2.5063 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3521 3.5471 3.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5783 0.7916 -3.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4874 4.5145 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8152 3.5613 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2518 3.6496 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9809 -0.7087 3.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5488 1.5759 4.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9463 0.7418 -2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8465 1.1276 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6128 0.9080 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7511 2.5493 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 41 1 0 0 0 0
3 41 1 0 0 0 0
4 41 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
8 60 1 0 0 0 0
9 21 1 0 0 0 0
9 29 1 0 0 0 0
9 65 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 21 1 0 0 0 0
11 44 1 0 0 0 0
12 13 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 14 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 51 1 0 0 0 0
16 19 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 20 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 24 2 0 0 0 0
18 25 1 0 0 0 0
19 20 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
22 28 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 61 1 0 0 0 0
25 27 2 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 32 2 0 0 0 0
29 34 1 0 0 0 0
30 33 1 0 0 0 0
30 35 1 0 0 0 0
31 36 2 0 0 0 0
32 38 1 0 0 0 0
32 66 1 0 0 0 0
33 37 2 0 0 0 0
33 67 1 0 0 0 0
34 39 2 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 37 1 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
38 40 2 0 0 0 0
38 41 1 0 0 0 0
39 40 1 0 0 0 0
39 74 1 0 0 0 0
40 42 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
4.2 InChl
InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1
4.3 InChlKey
PUKBOVABABRILL-YZNIXAGQSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)F)C(=O)N2CCCC(C2C3=CC=C(C=C3)NC4CCCC4)C(=O)NC5=CC(=C(C=C5)C)C(F)(F)F
4.5 lsomeric SMILES
CC1=C(C(=CC=C1)F)C(=O)N2CCC[C@@H]([C@@H]2C3=CC=C(C=C3)NC4CCCC4)C(=O)NC5=CC(=C(C=C5)C)C(F)(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
