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
-3.3010 -2.1294 -0.9947 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3790 0.9359 -0.7166 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5024 -0.0286 1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8436 0.1999 -1.1912 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5302 -0.4925 0.8060 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1512 0.4685 -0.6963 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7243 -0.2911 -0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1789 -0.7171 0.6756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5012 -0.9622 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6061 -0.3959 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2659 -1.2836 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 -1.3987 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8959 0.0574 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 -1.0998 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9105 -0.0327 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2414 -0.2170 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 1.1475 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1831 0.7791 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4626 2.1436 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7937 1.9594 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3564 0.4138 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6700 0.9435 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9249 -0.0535 -1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 0.5962 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5872 -1.6259 2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7855 -1.8372 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 0.8719 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5714 -1.1267 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4955 1.3288 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2195 0.6359 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1600 3.0628 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5268 2.7350 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3820 1.3837 -0.7992 H 1 0 0 0 0 0 0 0 0 0 0 0
7.9867 -0.0789 0.1308 H 1 0 0 0 0 0 0 0 0 0 0 0
7.6498 1.5539 0.8118 H 1 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
M ISO 3 33 2 34 2 35 2
4. 国际命名与标识
4.1 IUPAC Name
trideuteriomethyl 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)/i1D3
4.3 InChlKey
OPXLLQIJSORQAM-FIBGUPNXSA-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
[2H]C([2H])([2H])OC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3
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
