3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-3.3084 -1.7463 -0.3597 S 0 0 1 0 0 0 0 0 0 0 0 0
-3.3137 -1.9582 -1.8483 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1420 0.9301 -0.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2583 0.3486 1.2297 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -0.2302 -1.1998 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3408 -0.4027 0.9179 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9515 0.3140 -0.7247 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5811 -0.6502 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0138 -0.7503 0.8105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6128 -1.3530 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7222 -0.9421 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1056 -1.1646 1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2083 -1.4629 1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7133 -0.0970 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9022 -0.0565 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8884 0.8538 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3741 0.3360 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3465 2.1569 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 1.6388 1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8182 2.5493 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1280 0.5137 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4038 1.1729 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0105 -0.8452 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7388 -0.0511 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4104 -1.2534 2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9104 -1.7857 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0329 0.5024 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 0.5756 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3930 -0.3622 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3349 2.8662 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1997 1.9444 2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1746 3.5638 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1119 1.4962 -0.9324 H 1 0 0 0 0 0 0 0 0 0 0 0
7.7794 0.2539 0.2951 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3063 1.9680 0.5805 H 1 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 21 2 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 24 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 21 1 0 0 0 0
7 27 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
11 23 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 28 1 0 0 0 0
17 19 2 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 20 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 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-(benzenesulfinyl)-1H-benzimidazol-2-yl]carbamate
4.2 InChl
InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)/i1D3
4.3 InChlKey
BEZZFPOZAYTVHN-FIBGUPNXSA-N
4.4 Canonical SMILES
COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=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)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
