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
-6.2419 -2.7390 0.5096 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 2.5117 -0.8425 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4180 -1.5490 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8355 0.1906 0.8579 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9220 -0.5652 -0.9007 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8823 0.7994 0.5674 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2463 -0.8666 -0.5151 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9196 0.2584 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 1.1010 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1795 1.3222 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 0.3362 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7844 2.0858 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5810 2.1825 0.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0743 -0.2031 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6013 1.4509 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5682 0.3374 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3313 -0.5859 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7082 0.2213 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2341 -1.6254 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6112 -0.8181 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3741 -1.7416 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5282 -0.6564 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7686 -1.4473 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8875 -0.3366 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8261 -1.3079 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2401 2.7586 1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1728 2.9424 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1810 -1.6202 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4582 -0.5121 1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9076 0.9278 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0517 -2.3429 1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4984 -0.9097 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3614 -2.2131 -0.5481 H 1 0 0 0 0 0 0 0 0 0 0 0
7.8109 -1.6272 1.0374 H 1 0 0 0 0 0 0 0 0 0 0 0
8.1806 -0.4640 -0.2868 H 1 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 15 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 22 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 14 2 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 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 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
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 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-(4-fluorobenzoyl)-1H-benzimidazol-2-yl]carbamate
4.2 InChl
InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)/i1D3
4.3 InChlKey
CPEUVMUXAHMANV-FIBGUPNXSA-N
4.4 Canonical SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=C(C=C3)F
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
