3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
-0.7884 4.1846 0.3580 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.3295 1.3651 0.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4330 -2.2223 -0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1276 -1.5463 -0.8446 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8986 0.0286 -0.6907 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0616 -1.7676 0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4505 -2.7781 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4702 -3.1807 -1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7131 -2.6080 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7622 -2.2717 -1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5284 -1.7197 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6378 -1.3962 -0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6134 -1.7480 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3315 -1.1502 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8701 -0.9183 0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0729 0.1822 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3689 0.9583 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1520 -0.9515 0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0431 1.1850 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2566 1.8218 -1.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9423 0.3040 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9608 -1.3732 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2578 -1.1110 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1367 1.0100 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2442 -0.1167 1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1049 1.0712 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1233 -0.6060 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0094 1.8250 -1.7481 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4749 2.6168 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1954 0.6161 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0192 2.6232 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 3.4152 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1993 3.4184 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4063 0.8400 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1963 -3.5769 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 -4.2139 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 -3.1679 -2.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4007 -3.5978 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3757 -2.1933 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4844 -1.2650 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -2.6820 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0220 -1.7136 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2224 -0.6863 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3929 -0.3253 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1563 -1.5828 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6531 -0.9521 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1651 -1.5986 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8779 -2.8129 0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0441 0.3754 -2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1790 1.6008 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9665 2.0636 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0983 0.6702 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9148 -2.3230 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3504 -1.9828 2.2964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9173 1.7664 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1060 -0.2245 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1549 2.0228 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9321 -1.0186 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8245 1.2103 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 2.6386 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9907 2.6247 -1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6164 4.0359 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1326 0.7444 -1.4082 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.7824 -0.0998 0.0663 H 1 0 0 0 0 0 0 0 0 0 0 0
-10.2260 1.5641 -0.2986 H 1 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 30 1 0 0 0 0
2 34 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 46 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 14 2 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 23 2 0 0 0 0
19 24 1 0 0 0 0
19 51 1 0 0 0 0
20 28 2 0 0 0 0
20 29 1 0 0 0 0
21 26 1 0 0 0 0
21 52 1 0 0 0 0
22 27 2 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
24 25 2 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
26 30 2 0 0 0 0
26 57 1 0 0 0 0
27 30 1 0 0 0 0
27 58 1 0 0 0 0
28 31 1 0 0 0 0
28 59 1 0 0 0 0
29 32 2 0 0 0 0
29 60 1 0 0 0 0
31 33 2 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
32 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
M ISO 3 63 2 64 2 65 2
4. 国际命名与标识
4.1 IUPAC Name
1-[(4-fluorophenyl)methyl]-N-[1-[2-[4-(trideuteriomethoxy)phenyl]ethyl]piperidin-4-yl]benzimidazol-2-amine
4.2 InChl
InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)/i1D3
4.3 InChlKey
GXDALQBWZGODGZ-FIBGUPNXSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)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
