3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-6.0348 -1.7359 0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2031 -2.4873 -0.2739 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1869 -0.0055 1.7417 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2502 2.4061 -0.1585 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6001 0.1543 0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 -1.9149 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9193 -0.1550 -0.2040 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2779 3.0767 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1721 3.0722 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 4.0436 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 4.3952 -0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 1.2824 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4699 -0.0029 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 0.3033 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4344 1.4477 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6335 -0.9695 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2664 -1.1510 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9201 -1.2337 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5549 1.2325 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4974 -3.3451 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6513 -1.3457 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 -1.1802 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8316 -0.5184 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 -1.6959 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2152 -0.3724 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1877 -1.5497 -1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8933 -0.8879 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 -0.8631 2.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7342 2.3746 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 3.6212 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6641 3.2421 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9342 2.4721 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2823 3.5327 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4648 4.9182 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0356 5.1434 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5173 4.7918 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8853 2.4342 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9034 -2.1655 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4495 0.7135 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3692 1.8454 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5724 0.8351 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4475 1.8414 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9052 -3.6387 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 -3.6432 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4697 -3.8433 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2659 -2.2115 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7714 0.1431 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7157 -1.9505 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9706 -0.7738 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4837 -0.3210 3.6417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0191 -1.1373 3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4772 -1.7639 2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 21 2 0 0 0 0
3 23 1 0 0 0 0
3 28 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 38 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 46 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-2-methoxybenzamide
4.2 InChl
InChI=1S/C21H24N4O3/c1-23-17-12-15(22-20(26)14-8-4-5-9-19(14)28-3)16(25-10-6-7-11-25)13-18(17)24(2)21(23)27/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3,(H,22,26)
4.3 InChlKey
QCIJLRJBZDBVDB-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C(=C2)NC(=O)C3=CC=CC=C3OC)N4CCCC4)N(C1=O)C
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
