3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-3.3671 2.1305 0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3541 -0.9229 0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4754 0.0126 -1.1661 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8218 -0.1669 1.2003 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5046 0.4874 -0.8111 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1274 -0.4496 0.7043 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7016 0.3132 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 0.7155 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5245 0.9766 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6279 0.4266 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2393 1.2659 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1007 1.3894 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 -0.0416 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9249 1.1209 0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8898 0.0260 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4387 -1.1220 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2079 0.1904 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3454 -2.1505 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1146 -0.8381 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6833 -2.0085 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3310 -0.4103 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6435 -0.9445 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9447 0.1026 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8635 -0.5462 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5588 1.5895 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8123 1.8154 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2006 -0.8368 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4092 -1.2765 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5694 1.0909 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0102 -3.0622 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1564 -0.7279 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3893 -2.8093 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6192 -1.5699 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3561 -1.3748 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9624 0.0731 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 21 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 13 2 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
6 27 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 12 1 0 0 0 0
9 14 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 25 1 0 0 0 0
12 26 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 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate
4.2 InChl
InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21)
4.3 InChlKey
OPXLLQIJSORQAM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=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
