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
-4.4016 0.8691 -0.9244 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2196 -1.0228 -0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3293 0.5679 1.0258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6779 -0.5640 -1.0638 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3538 0.8339 0.5262 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9869 -0.6045 -0.5081 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4475 0.1128 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 0.9795 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6806 0.9023 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7781 0.0435 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9198 1.8351 0.9525 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8497 -0.8494 -0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7271 -0.0985 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2611 1.7830 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6403 -1.1487 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0162 -2.5867 1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1901 -0.2692 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5094 -0.7832 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0794 -0.6431 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7237 -1.2798 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2644 -1.5305 -1.1798 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9029 -0.9866 -0.8204 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6036 2.5227 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9718 2.4462 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5959 -1.0068 1.2239 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2513 -0.4773 1.5421 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8661 -2.7852 2.3191 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3996 -3.2917 0.6863 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0672 -2.7808 1.0165 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0648 -1.3273 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2273 -1.4478 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4937 -1.0080 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8149 0.2528 0.0457 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-heptadeuteriopropylsulfanyl)-1H-benzimidazol-2-yl]carbamate
4.2 InChl
InChI=1S/C12H15N3O2S/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
HXHWSAZORRCQMX-JOMZKNQJSA-N
4.4 Canonical SMILES
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])SC1=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
