3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-6.0167 -0.6496 -1.5367 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6972 0.2606 1.6664 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8739 1.4334 2.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3011 -1.0067 2.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 2.9933 -0.8094 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1485 2.0807 -0.9622 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 0.6429 0.3756 N 0 0 1 0 0 0 0 0 0 0 0 0
2.1658 -2.3660 -0.9471 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7870 -1.7384 0.4564 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 1.3728 0.7650 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7394 0.4228 1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5295 -0.4291 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7676 -1.1814 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7794 -0.8148 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0511 2.1715 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1935 0.0046 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3881 -2.6604 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4574 -3.1644 -1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7262 -1.2793 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8433 1.0862 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9084 -1.4817 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0255 0.8839 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5580 -0.4000 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2999 3.8190 -1.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4248 2.1061 1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5253 0.1371 2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7185 0.9143 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5887 0.0641 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3288 -1.1012 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9378 -3.5557 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5375 -3.5306 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2301 -2.5375 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0827 -4.0066 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2398 -2.1392 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4386 2.0915 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3116 -2.4876 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5205 1.7359 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4108 4.4235 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5055 3.1985 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1407 4.4877 -1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
5 15 1 0 0 0 0
5 24 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 17 1 0 0 0 0
8 18 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 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 30 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
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (6S)-5-(4-chlorophenyl)sulfonyl-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-6-carboxylate
4.2 InChl
InChI=1S/C15H16ClN3O4S/c1-18-9-17-12-7-13(15(20)23-2)19(8-14(12)18)24(21,22)11-5-3-10(16)4-6-11/h3-6,9,13H,7-8H2,1-2H3/t13-/m0/s1
4.3 InChlKey
XHJPCCHANUOQOM-ZDUSSCGKSA-N
4.4 Canonical SMILES
CN1C=NC2=C1CN([C@@H](C2)C(=O)OC)S(=O)(=O)C3=CC=C(C=C3)Cl
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
