3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 90 0 0 0 0 0 0 0999 V2000
6.8521 3.7150 -2.5333 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.1976 4.4520 0.4023 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9234 4.4261 -1.3593 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.7170 2.5681 -0.5709 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5592 -1.6598 1.4854 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4928 -2.0748 -0.5295 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5215 -0.8830 -0.8800 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7310 0.0191 0.8217 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3338 2.9290 -0.0325 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6344 -3.5040 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0101 -4.1009 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1887 -4.2150 -1.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2383 -1.0847 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 -4.1719 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1777 -0.2553 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0725 -0.7090 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8045 -0.3759 1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7355 -0.8145 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5533 -1.6121 -2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6299 -1.2925 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8703 -1.3724 -2.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9821 -1.0420 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9728 -1.2364 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 -0.0533 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0688 -1.7402 -2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6647 -4.3094 1.6622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 -4.6622 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7731 0.2006 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6086 0.7744 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6501 -4.9372 2.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5883 -5.2900 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7268 0.9908 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4387 2.1313 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 -5.4271 1.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4630 2.3693 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2638 2.8306 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9157 0.4400 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 3.1539 -1.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8460 1.2479 -1.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8527 2.9551 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5930 2.6065 -1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2472 3.3814 2.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9856 3.6302 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8856 4.0567 2.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0021 4.1808 1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1793 3.7649 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1794 -5.0088 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8705 -3.4420 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4946 -3.6231 -2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8271 -5.2023 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1242 -2.1451 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0341 -1.6691 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 0.7977 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -0.6016 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1982 0.3102 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9906 -1.3849 -1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6537 -1.4039 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7987 0.2782 2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0443 -0.4867 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5406 -1.8636 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4031 -2.6887 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7844 -1.2591 -2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6630 -0.7073 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5446 -2.3512 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8896 -1.9613 -3.8194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9420 -0.3167 -3.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1315 0.0368 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7897 -1.3969 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4984 0.3574 2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8594 -1.0975 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0924 -2.8266 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9996 -1.4641 -2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5381 -3.9450 2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3191 -4.5552 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7381 -5.0460 3.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4668 -5.6689 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 -5.9152 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1445 -0.6183 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2203 4.2203 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7598 0.8028 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 2.5385 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1092 3.2930 3.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8984 4.4852 3.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8744 4.7102 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 41 1 0 0 0 0
2 46 1 0 0 0 0
3 46 1 0 0 0 0
4 46 1 0 0 0 0
5 23 2 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
6 52 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 24 1 0 0 0 0
9 33 2 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 51 1 0 0 0 0
14 26 2 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 18 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 21 1 0 0 0 0
19 61 1 0 0 0 0
19 62 1 0 0 0 0
20 22 1 0 0 0 0
20 63 1 0 0 0 0
20 64 1 0 0 0 0
21 25 1 0 0 0 0
21 65 1 0 0 0 0
21 66 1 0 0 0 0
22 25 1 0 0 0 0
22 67 1 0 0 0 0
22 68 1 0 0 0 0
23 28 1 0 0 0 0
24 29 1 0 0 0 0
24 69 1 0 0 0 0
24 70 1 0 0 0 0
25 71 1 0 0 0 0
25 72 1 0 0 0 0
26 30 1 0 0 0 0
26 73 1 0 0 0 0
27 31 2 0 0 0 0
27 74 1 0 0 0 0
28 29 2 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
30 34 2 0 0 0 0
30 75 1 0 0 0 0
31 34 1 0 0 0 0
31 76 1 0 0 0 0
32 35 2 0 0 0 0
32 37 1 0 0 0 0
33 36 1 0 0 0 0
34 77 1 0 0 0 0
35 38 1 0 0 0 0
36 40 2 0 0 0 0
36 42 1 0 0 0 0
37 39 2 0 0 0 0
37 78 1 0 0 0 0
38 41 2 0 0 0 0
38 79 1 0 0 0 0
39 41 1 0 0 0 0
39 80 1 0 0 0 0
40 43 1 0 0 0 0
40 81 1 0 0 0 0
42 44 2 0 0 0 0
42 82 1 0 0 0 0
43 45 2 0 0 0 0
43 46 1 0 0 0 0
44 45 1 0 0 0 0
44 83 1 0 0 0 0
45 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-bromo-N-(1-phenylcyclopropyl)-3-[(4-piperidin-1-ylpiperidin-1-yl)methyl]-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
4.2 InChl
InChI=1S/C37H38BrF3N4O/c38-28-12-13-30-32(23-28)42-34(25-8-7-11-27(22-25)37(39,40)41)31(24-44-20-14-29(15-21-44)45-18-5-2-6-19-45)33(30)35(46)43-36(16-17-36)26-9-3-1-4-10-26/h1,3-4,7-13,22-23,29H,2,5-6,14-21,24H2,(H,43,46)
4.3 InChlKey
UIVOZBSCHXCGPS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2CCN(CC2)CC3=C(C4=C(C=C(C=C4)Br)N=C3C5=CC(=CC=C5)C(F)(F)F)C(=O)NC6(CC6)C7=CC=CC=C7
4.5 lsomeric SMILES
-
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
