3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-3.7971 2.5017 0.0130 S 0 0 0 0 0 0 0 0 0 0 0 0
1.1802 -2.9160 -2.0571 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8630 -3.5643 -2.3874 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4194 -1.4470 -2.1664 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.6280 -1.3547 0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6359 1.6548 0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2528 0.6207 0.9091 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1818 -1.0683 -0.4269 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1986 2.8394 -0.3803 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2101 4.7148 -1.0476 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2767 -0.5850 0.5619 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0451 0.1719 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0483 -0.3637 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3855 -0.0842 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3886 -0.6212 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9742 0.8639 1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1682 1.9227 0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4611 -1.3095 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8107 1.6991 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1145 2.7145 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8009 3.0909 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7105 3.8977 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0818 4.0969 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2072 1.9198 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3428 4.0501 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 0.5581 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7539 -2.2303 -0.4915 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3987 -0.0343 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5629 -2.5649 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3987 0.9093 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3171 -2.7748 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 -3.4770 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7485 -2.6551 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7692 -3.0820 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7984 0.7239 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1081 -2.6798 -1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6621 -2.9623 2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5966 -3.1758 2.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4403 -0.7456 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5175 0.9179 -1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 -1.3102 1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 0.0116 2.6633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9324 0.8624 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1824 -0.4612 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9269 -1.3936 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0006 0.2906 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 -0.0689 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1453 1.2150 2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0746 -0.4034 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3012 -1.6863 -2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0323 -2.0775 -0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3354 0.7968 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 3.2579 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 5.0092 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2726 4.4118 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4649 -1.7309 -1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2011 0.0139 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3660 -3.2000 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8981 -4.1963 -1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9506 -3.9865 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7204 -2.5091 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7589 -3.2497 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7967 -3.0383 3.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4426 -3.4141 2.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2636 -0.7582 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6739 -1.4001 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 30 1 0 0 0 0
2 36 1 0 0 0 0
3 36 1 0 0 0 0
4 36 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 35 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
9 20 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 22 1 0 0 0 0
10 25 2 0 0 0 0
11 35 1 0 0 0 0
11 65 1 0 0 0 0
11 66 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 52 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
23 54 1 0 0 0 0
24 26 2 0 0 0 0
25 55 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
27 29 1 0 0 0 0
27 32 1 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 33 2 0 0 0 0
30 35 1 0 0 0 0
31 34 2 0 0 0 0
31 36 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 37 1 0 0 0 0
33 61 1 0 0 0 0
34 38 1 0 0 0 0
34 62 1 0 0 0 0
37 38 2 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-1-yl]-3-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophene-2-carboxamide
4.2 InChl
InChI=1S/C27H28F3N5O2S/c1-17(19-5-3-4-6-20(19)27(28,29)30)37-23-14-24(38-25(23)26(31)36)35-16-32-21-8-7-18(13-22(21)35)15-34-11-9-33(2)10-12-34/h3-8,13-14,16-17H,9-12,15H2,1-2H3,(H2,31,36)/t17-/m1/s1
4.3 InChlKey
ZHJGWYRLJUCMRT-QGZVFWFLSA-N
4.4 Canonical SMILES
CC(C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)CN5CCN(CC5)C)C(=O)N
4.5 lsomeric SMILES
C[C@H](C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)CN5CCN(CC5)C)C(=O)N
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
