3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-2.9963 1.2666 0.6857 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5763 2.3947 -0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9940 1.2551 2.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5047 -1.0747 0.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6124 0.0134 -1.2551 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 -0.2402 1.1734 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6648 0.5397 -0.8001 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2912 -0.5455 0.6080 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3299 1.0748 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8859 0.3149 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4310 0.4349 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3242 0.7948 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9092 -0.1481 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9202 1.5666 -1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4074 1.4349 -1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0402 -0.0810 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0249 -1.2682 0.9564 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5090 -0.1431 -1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7402 -2.3835 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2244 -1.2582 -1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3400 -2.3784 -0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4803 -0.4852 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7800 -1.0844 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7269 0.0385 2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6256 2.0577 -1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7159 1.8192 -2.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0543 -0.6871 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 -1.2954 1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4248 0.7140 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8287 -3.2565 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6896 -1.2554 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3730 -1.0003 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8962 -3.2471 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4953 -1.5813 0.5563 H 1 0 0 0 0 0 0 0 0 0 0 0
8.1206 -0.0604 -0.2845 H 1 0 0 0 0 0 0 0 0 0 0 0
7.7209 -1.6442 -1.0427 H 1 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 22 2 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 27 1 0 0 0 0
7 12 1 0 0 0 0
7 16 2 0 0 0 0
8 16 1 0 0 0 0
8 22 1 0 0 0 0
8 32 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
17 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 21 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
21 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
M ISO 3 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
trideuteriomethyl N-[6-(benzenesulfonyl)-1H-benzimidazol-2-yl]carbamate
4.2 InChl
InChI=1S/C15H13N3O4S/c1-22-15(19)18-14-16-12-8-7-11(9-13(12)17-14)23(20,21)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)/i1D3
4.3 InChlKey
UAFDGCOOJPIAHN-FIBGUPNXSA-N
4.4 Canonical SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)C3=CC=CC=C3
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=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
