3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-7.6211 1.1208 -1.0302 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.4217 0.8853 1.1221 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.4789 2.5653 0.1259 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 -0.8718 0.8176 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5211 0.1613 0.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2155 -0.5903 1.1974 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0152 -1.8008 -0.6558 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 2.0481 0.4145 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1554 1.9856 -0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0406 -1.1020 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4173 -0.8438 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0882 0.0074 1.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 0.2736 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0962 -1.9077 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7535 0.7788 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4405 -1.4534 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7268 0.0573 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3667 -0.3655 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2177 -1.1322 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5387 -1.3412 -1.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9197 0.7183 -0.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4915 0.4185 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2417 -1.1285 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5009 0.4104 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6398 -2.3571 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1276 2.5824 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3802 -0.3487 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7302 1.2300 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6782 -1.1142 2.7773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5074 -2.0768 1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8733 -1.8063 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5946 -0.6658 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 -0.2469 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6756 0.9578 1.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9618 1.2538 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8458 0.2134 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1911 -2.8461 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2288 -2.1511 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9828 -0.1871 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2975 -1.5885 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5790 -1.4549 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7527 0.2424 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5751 1.0043 1.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1570 -1.7149 -2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8630 -2.2117 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5347 -3.3725 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6111 -2.2884 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2892 3.6009 0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1692 -0.3498 -2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 39 1 0 0 0 0
7 16 2 0 0 0 0
7 19 1 0 0 0 0
8 15 2 0 0 0 0
8 26 1 0 0 0 0
9 21 1 0 0 0 0
9 26 2 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 27 2 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-(5-ethylpyrimidin-4-yl)piperazin-1-yl]methyl]-6-(trifluoromethyl)-1H-benzimidazole
4.2 InChl
InChI=1S/C19H21F3N6/c1-2-13-10-23-12-24-18(13)28-7-5-27(6-8-28)11-17-25-15-4-3-14(19(20,21)22)9-16(15)26-17/h3-4,9-10,12H,2,5-8,11H2,1H3,(H,25,26)
4.3 InChlKey
FBLPQCAQRNSVHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CN=CN=C1N2CCN(CC2)CC3=NC4=C(N3)C=C(C=C4)C(F)(F)F
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
