3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-3.9217 -0.5302 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3263 1.2126 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5580 -0.8969 -0.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7248 1.0145 0.3872 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 -0.9791 -0.1590 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0817 0.8494 0.1387 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3647 0.1877 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 -1.0509 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5763 -0.6889 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7309 0.4101 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6929 -2.1439 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4609 0.7543 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8389 0.2720 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0685 -1.9441 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8978 0.5863 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5349 1.9174 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3411 0.2713 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6658 0.7586 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0824 1.3925 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 1.9979 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9007 1.2478 -0.6716 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4298 1.3770 1.0350 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3082 -3.1231 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7458 -2.7836 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9258 -0.0832 -1.2043 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.4845 0.0897 0.4460 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.5676 1.7672 -1.0224 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9883 2.4106 -1.5024 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.5490 2.5892 0.1719 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0968 1.8393 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3404 1.6070 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7729 0.3932 -1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9271 -0.0230 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
4 20 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 17 1 0 0 0 0
6 30 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 14 1 0 0 0 0
10 19 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
M ISO 7 21 2 22 2 25 2 26 2 27 2 28 2 29 2
4. 国际命名与标识
4.1 IUPAC Name
methyl N-[6-(1,1,2,2,3,3,3-heptadeuteriopropoxy)-1H-benzimidazol-2-yl]carbamate
4.2 InChl
InChI=1S/C12H15N3O3/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)/i1D3,3D2,6D2
4.3 InChlKey
RAOCRURYZCVHMG-JOMZKNQJSA-N
4.4 Canonical SMILES
CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])OC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
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
