3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-5.2237 -0.8462 1.9514 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 -3.5658 -0.5658 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7698 1.5034 -1.9729 F 0 0 0 0 0 0 0 0 0 0 0 0
2.7978 0.6038 0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2551 -1.5453 -0.1023 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9109 -0.5675 0.7840 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 0.7616 -0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0141 2.0113 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5820 -0.0065 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7654 -0.3562 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8941 -1.3472 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 2.8716 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3738 2.4553 1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 0.4842 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7469 -0.4454 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -2.2673 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2029 -0.0429 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4652 -1.7972 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1236 0.0042 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5673 0.9485 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8998 1.2924 -0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1909 -0.1487 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0911 2.1826 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4297 2.8794 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8330 3.9116 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9388 2.5230 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6907 1.8076 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6859 3.4773 2.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 2.4529 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0490 1.5294 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5271 0.6656 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4264 0.3709 1.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8016 -0.9522 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2680 -2.5122 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3389 2.0265 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 16 1 0 0 0 0
3 20 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 19 2 0 0 0 0
6 22 1 0 0 0 0
7 21 1 0 0 0 0
7 22 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole
4.2 InChl
InChI=1S/C15H13ClF2N4/c1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13/h4-7H,1-3H3
4.3 InChlKey
BDVDXNYOCBUMNP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(N1C(C)C)C=C(C=C2F)C3=NC(=NC=C3F)Cl
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
