3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-3.7245 -1.9633 -1.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0387 0.7334 -0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0937 -0.3908 1.2804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4933 0.2016 -1.0998 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1165 -0.7163 0.8260 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7974 0.3407 -0.5398 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3466 -0.3137 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7618 -0.8811 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9088 -0.9593 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9778 -0.3315 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1870 -1.5077 1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 -0.0641 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5226 -1.5374 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -1.0115 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2854 0.0543 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6134 -0.0459 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8725 1.1491 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9850 0.1711 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5287 0.9488 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7877 2.1438 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1158 2.0437 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3162 0.6338 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3580 1.3022 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2654 0.1208 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5649 0.6904 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1032 -1.9599 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2607 -2.0219 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9010 0.8356 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9614 -0.8881 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8484 1.2634 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5629 0.8711 -0.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4667 2.9965 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8283 2.8183 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2751 1.1313 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5727 -0.4222 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3483 1.2445 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1051 2.3549 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3978 0.8274 -1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 18 2 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 25 1 0 0 0 0
5 8 1 0 0 0 0
5 12 2 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
6 28 1 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
19 21 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
4.2 InChl
InChI=1S/C17H15N3O3/c1-2-23-17(22)20-16-18-13-9-8-12(10-14(13)19-16)15(21)11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H2,18,19,20,22)
4.3 InChlKey
NKAOSHOZUSWEMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3
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
