3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-2.7824 -4.0796 0.5359 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2934 -0.8558 -0.6173 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9975 3.5932 0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7429 1.0268 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1694 -0.4506 0.8678 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0383 -0.9193 -1.3009 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3125 2.2036 0.4103 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3618 -1.1730 0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2530 0.1636 0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 -0.1437 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4748 -1.0838 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2440 1.4133 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2840 0.9380 0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2703 -1.8317 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1223 0.3419 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1665 1.1216 -1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0470 -1.1601 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1410 -1.8464 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2991 -3.1937 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1090 -3.2062 0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 -3.8799 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8215 2.0044 1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9168 3.2102 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0152 0.5969 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5889 0.1785 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3259 1.9100 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9817 -0.3415 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3201 0.0512 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6643 2.3027 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6614 1.3733 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8742 -2.1900 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3845 3.9261 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9303 -0.4351 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3096 1.1560 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 0.1181 -3.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9173 1.4771 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0844 -0.1070 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0269 -3.7540 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1179 -4.9398 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1765 2.4933 2.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8254 2.4301 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9037 0.9393 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1616 3.7663 -1.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6280 2.7558 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4670 3.9475 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1571 -1.7529 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5579 2.6408 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6890 -1.3463 -0.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7186 1.6167 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7780 -2.7773 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3759 -2.6481 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2652 -2.2372 -1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8093 3.7943 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4664 4.9904 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9459 3.3792 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 28 1 0 0 0 0
2 31 1 0 0 0 0
3 29 1 0 0 0 0
3 32 1 0 0 0 0
4 25 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 18 1 0 0 0 0
8 25 1 0 0 0 0
8 46 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 19 2 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-3,5-dimethoxybenzamide
4.2 InChl
InChI=1S/C24H23ClN4O3/c1-29(2)16-6-8-21-22(12-16)28-23(27-21)19-11-15(5-7-20(19)25)26-24(30)14-9-17(31-3)13-18(10-14)32-4/h5-13H,1-4H3,(H,26,30)(H,27,28)
4.3 InChlKey
UBHJFPVTEATUFS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC2=C(C=C1)N=C(N2)C3=C(C=CC(=C3)NC(=O)C4=CC(=CC(=C4)OC)OC)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
