3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-6.0916 1.9020 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1325 2.7919 0.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1560 0.2658 -1.7081 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2235 -2.1430 0.3001 N 0 0 2 0 0 0 0 0 0 0 0 0
1.4166 -4.4799 0.4526 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6245 0.0412 0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7299 2.1254 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8894 0.4541 0.2354 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 -2.6906 -0.9333 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3517 -3.0582 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 -3.4769 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0529 -1.0193 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9479 -3.8282 1.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6412 -3.5593 -1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4971 0.2755 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2274 -0.0816 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4368 -1.2102 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6771 1.2004 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3131 1.4074 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9681 1.4216 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5606 -1.0536 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5542 3.5541 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6005 1.6588 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0781 1.5225 0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 0.8332 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7489 2.0940 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1796 0.7154 -0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1351 1.9761 1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8504 1.2868 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9913 1.0746 -2.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6724 -1.8680 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1778 -3.7584 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5887 -2.4954 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 -3.9756 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4356 -2.7830 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7226 -3.1505 2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7823 -4.5880 2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2880 -4.9719 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5032 -2.9665 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 -3.9926 -2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0179 -4.3819 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8768 -2.2013 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9667 2.4269 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4341 -0.4035 0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4402 -1.6224 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 -1.6998 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5849 -0.6758 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9657 3.8137 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0382 3.8896 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5277 4.0483 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2031 2.6317 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7434 0.1786 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6573 2.4204 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9296 1.1946 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4434 0.4925 -3.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9658 1.3484 -3.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4152 1.9759 -2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 23 2 0 0 0 0
3 25 1 0 0 0 0
3 30 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 38 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
7 22 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
8 44 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 17 2 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
27 52 1 0 0 0 0
28 29 2 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1,3-dimethyl-6-[(2R)-2-methylpiperazin-1-yl]-2-oxobenzimidazol-5-yl]-2-methoxybenzamide
4.2 InChl
InChI=1S/C22H27N5O3/c1-14-13-23-9-10-27(14)17-12-19-18(25(2)22(29)26(19)3)11-16(17)24-21(28)15-7-5-6-8-20(15)30-4/h5-8,11-12,14,23H,9-10,13H2,1-4H3,(H,24,28)/t14-/m1/s1
4.3 InChlKey
FQWDVNSBYDXPIO-CQSZACIVSA-N
4.4 Canonical SMILES
CC1CNCCN1C2=CC3=C(C=C2NC(=O)C4=CC=CC=C4OC)N(C(=O)N3C)C
4.5 lsomeric SMILES
C[C@@H]1CNCCN1C2=CC3=C(C=C2NC(=O)C4=CC=CC=C4OC)N(C(=O)N3C)C
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
