3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
6.8833 1.1342 0.8555 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7238 1.3381 -1.2979 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7145 3.1097 -0.0373 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3950 -2.9035 -0.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8661 -2.2682 -0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2592 1.7725 0.6080 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 1.6201 0.2747 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 -0.7619 -0.0593 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0414 2.2715 -1.1648 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4626 -3.9093 0.1666 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6676 1.7776 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4498 0.9405 1.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2437 2.3389 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0194 1.4748 1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6373 1.2850 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9690 1.6550 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7062 0.4825 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6221 2.8856 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5952 2.3552 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0964 0.5406 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0123 2.9438 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7495 1.7713 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9662 3.3522 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2360 1.8343 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6671 -2.0227 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8520 4.3259 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9008 3.2355 -1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3329 4.2737 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7230 -3.1708 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9358 -4.5253 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2470 -4.1004 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6564 -5.1290 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6774 -4.0359 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3838 -5.0848 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3621 -2.9237 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7628 -4.9738 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7421 -2.9093 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2549 2.4018 -1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 0.7627 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4299 -0.1007 1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 0.9395 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2681 3.4077 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1923 2.2397 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5701 0.7800 2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0133 2.4468 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9700 0.9648 1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7312 0.3967 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0649 3.8092 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7339 -0.3209 -0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5017 3.9121 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0577 -0.7365 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5855 3.3847 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1669 5.1240 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2462 3.1497 -2.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0240 5.0220 -1.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8909 -5.0208 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4312 -6.1845 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8923 -5.9701 0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8576 -2.0822 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3600 -5.7640 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3234 -2.0663 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 29 1 0 0 0 0
4 31 1 0 0 0 0
5 25 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
8 51 1 0 0 0 0
9 19 1 0 0 0 0
9 27 2 0 0 0 0
10 36 2 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 48 1 0 0 0 0
19 23 2 0 0 0 0
20 22 2 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
23 52 1 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 30 2 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
32 57 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
34 58 1 0 0 0 0
35 37 2 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
37 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-pyridin-4-yl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]furan-2-carboxamide
4.2 InChl
InChI=1S/C27H24F3N5O2/c28-27(29,30)20-4-5-23(35-15-13-34(14-16-35)18-21-3-1-2-10-32-21)22(17-20)33-26(36)25-7-6-24(37-25)19-8-11-31-12-9-19/h1-12,17H,13-16,18H2,(H,33,36)
4.3 InChlKey
VURLRACCOCGFDB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)NC(=O)C4=CC=C(O4)C5=CC=NC=C5
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
