3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
1.5586 1.2160 1.5018 S 0 0 0 0 0 0 0 0 0 0 0 0
2.5989 3.1848 -0.4013 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8124 1.4416 2.1875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 0.9201 2.2375 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9921 -0.8420 -1.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0268 -2.9345 -0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7872 0.0124 0.2997 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3751 -1.8208 -0.5226 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6412 -3.3066 0.9762 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5274 -1.2254 0.7469 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6106 -2.2475 1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6110 -0.2254 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 -1.4048 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2967 -2.3336 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1929 -1.7910 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2533 -1.1926 -1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -2.9702 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2426 2.6181 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3703 -0.4064 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 3.3691 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4823 -1.0703 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 0.9841 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3677 4.4235 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6788 4.4384 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6931 -1.2513 -2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5154 -0.3436 0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3241 1.7109 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4363 1.0470 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3407 -0.9614 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4355 -1.9186 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0797 -3.2361 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0000 -0.3966 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 0.6484 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6703 -1.9847 -2.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 -0.5582 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5589 -3.5236 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8468 3.1733 0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5648 -2.1519 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4311 1.5142 -1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3747 5.1346 -1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1403 5.1254 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2918 -0.4061 -2.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3627 -2.0860 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9832 -1.5277 -2.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3825 -0.8603 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2622 2.7937 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2408 1.6130 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 7 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
5 15 1 0 0 0 0
5 25 1 0 0 0 0
6 15 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 14 1 0 0 0 0
9 17 2 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
16 19 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 26 1 0 0 0 0
21 38 1 0 0 0 0
22 27 2 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (6S)-3-benzyl-5-thiophen-2-ylsulfonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
4.2 InChl
InChI=1S/C19H19N3O4S2/c1-26-19(23)16-10-15-17(12-22(16)28(24,25)18-8-5-9-27-18)21(13-20-15)11-14-6-3-2-4-7-14/h2-9,13,16H,10-12H2,1H3/t16-/m0/s1
4.3 InChlKey
PEKSTYBGPHKEOH-INIZCTEOSA-N
4.4 Canonical SMILES
COC(=O)[C@@H]1CC2=C(CN1S(=O)(=O)C3=CC=CS3)N(C=N2)CC4=CC=CC=C4
4.5 lsomeric SMILES
-
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
