3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-2.2796 3.9237 -0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5667 0.1401 -0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9329 -0.7949 -2.4742 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9276 -0.0844 1.1597 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6740 2.9063 1.0581 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4753 0.4015 -1.2945 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0288 1.5224 -0.3726 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1276 -1.5995 0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1010 1.6464 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 0.6846 -0.0923 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7699 3.0447 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3562 1.0493 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6576 2.1448 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4787 3.6782 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0433 -0.3614 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4787 3.0971 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0847 0.6557 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 -0.2647 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7018 -1.7949 -0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8693 -2.2377 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 -0.6924 -1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4456 -0.8562 2.2830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9909 -1.3830 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1264 0.6702 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5082 -2.5230 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8263 -3.4378 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0207 -1.3531 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0891 -0.3457 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4740 -3.6861 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6364 -4.1502 1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2684 0.9654 1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2062 1.7062 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6038 0.4451 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6472 2.9893 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6216 3.7122 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2603 2.3444 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2850 2.3907 -0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6152 4.6869 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3693 3.7627 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9400 2.2222 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 1.1070 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9305 -2.1840 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7647 -0.3558 3.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3554 -0.9160 2.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8523 -1.8688 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9455 -2.1663 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1883 1.4486 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4087 -2.2020 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 -3.8185 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7823 -2.1288 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9016 -0.3491 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4549 -4.2378 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6193 -5.0649 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 18 2 0 0 0 0
3 21 2 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
5 40 1 0 0 0 0
6 10 1 0 0 0 0
6 21 1 0 0 0 0
6 41 1 0 0 0 0
7 12 2 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 42 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 23 2 0 0 0 0
17 24 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 25 2 0 0 0 0
20 26 2 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
24 28 1 0 0 0 0
24 47 1 0 0 0 0
25 29 1 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]acetamide
4.2 InChl
InChI=1S/C22H23N5O3/c1-27-18-10-5-4-9-16(18)24-19(27)11-6-12-23-20(28)13-17-22(30)25-15-8-3-2-7-14(15)21(29)26-17/h2-5,7-10,17H,6,11-13H2,1H3,(H,23,28)(H,25,30)(H,26,29)
4.3 InChlKey
GKPAVBSTXNCSJC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2N=C1CCCNC(=O)CC3C(=O)NC4=CC=CC=C4C(=O)N3
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
