3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
9.2712 1.1518 -0.1111 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8847 -1.0886 0.0291 O 0 5 0 0 0 0 0 0 0 0 0 0
2.9533 -2.7620 -0.2569 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6637 3.0587 -0.7252 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5607 0.2397 0.1437 N 0 3 0 0 0 0 0 0 0 0 0 0
3.6528 -0.4968 -0.0681 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2278 -2.1151 -0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8186 1.0482 0.5383 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0192 1.2360 -1.3829 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4020 0.2126 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2827 0.4704 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2017 0.7025 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6350 -0.2265 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5527 0.0096 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 1.0235 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5986 0.6115 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9132 0.1169 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 1.3279 1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8216 -1.9020 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8754 -0.8830 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2649 1.4459 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2253 -0.6106 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5409 -0.1421 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1045 1.9324 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6306 1.7479 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2737 -0.0189 -0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6000 0.7310 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5964 -1.2871 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0918 -1.0226 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4207 -2.3211 0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1600 -2.1903 -0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5990 1.2860 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2440 0.0427 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3932 1.5538 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4354 0.4827 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3233 1.7876 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2228 -0.0003 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4796 -1.3117 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 -1.0572 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0809 0.4037 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4017 0.8062 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5716 2.0858 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7515 -0.4726 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0426 0.8764 2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 1.0405 2.5706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 2.4104 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6940 -3.0083 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5386 2.2425 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9582 -1.4034 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9383 2.7879 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4252 1.5826 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0358 -1.3967 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6589 -0.9205 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4950 -3.2414 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7918 -3.0117 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 5 1 0 0 0 0
3 19 2 0 0 0 0
4 24 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 47 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 24 1 0 0 0 0
9 26 1 0 0 0 0
9 51 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
20 22 1 0 0 0 0
21 25 2 0 0 0 0
21 48 1 0 0 0 0
22 27 2 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 28 2 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 29 2 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 31 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
M CHG 2 2 -1 5 1
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-3-[1-oxido-1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-1-ium-4-yl]-1H-benzimidazol-2-one
4.2 InChl
InChI=1S/C22H24ClN5O3/c23-15-6-7-20-18(14-15)25-22(30)27(20)16-8-12-28(31,13-9-16)11-3-10-26-19-5-2-1-4-17(19)24-21(26)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
4.3 InChlKey
HZXNVTGQTMNCFN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C[N+](CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)(CCCN4C5=CC=CC=C5NC4=O)[O-]
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
