3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-3.7317 -0.2564 -0.6824 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8605 0.6387 -1.8232 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3587 -1.5692 -0.7168 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9534 1.0320 -0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0399 -0.8572 0.7819 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3677 0.9728 -0.6831 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0363 -0.8532 0.3931 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6973 0.7616 -0.2699 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3598 0.6145 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 -0.4833 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8463 0.8982 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 0.2526 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 0.4894 -0.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6701 -0.8825 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6187 -1.6326 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2663 -1.8493 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3813 1.6599 1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4216 0.2715 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 0.2057 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2518 0.5867 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1646 -0.0057 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7943 1.5478 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0367 1.4817 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4008 -0.0413 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4158 1.3912 -1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 -2.3817 0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0461 -2.7447 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4206 1.8632 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2403 1.0871 2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8731 2.6229 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4520 1.8529 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 1.6571 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9824 1.3370 -0.0319 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4952 -0.3642 -0.2016 H 1 0 0 0 0 0 0 0 0 0 0 0
7.2930 0.4901 1.3709 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 10 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 19 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 14 1 0 0 0 0
7 18 2 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
15 16 2 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 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-propylsulfonyl-1H-benzimidazol-2-yl)carbamate
4.2 InChl
InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/i2D3
4.3 InChlKey
CLSJYOLYMZNKJB-BMSJAHLVSA-N
4.4 Canonical SMILES
CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)(=O)CCC
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
