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
-3.7171 -0.8978 0.8936 S 0 0 0 0 0 0 0 0 0 0 0 0
2.1467 -1.8850 -2.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7220 -0.8030 2.3372 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7617 -1.6081 0.1884 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 -1.9382 -0.6352 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1950 -1.4944 0.3788 N 0 0 2 0 0 0 0 0 0 0 0 0
2.4121 -1.3612 0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0883 1.1149 0.5545 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2829 1.2724 -0.7292 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2101 -1.7999 0.7995 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0102 -0.9427 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 -1.2084 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7574 -2.3418 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9775 -1.4928 -1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7002 -1.7489 -1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 -1.0144 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6400 0.7416 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0367 0.4593 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1091 1.0042 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1067 1.7735 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9995 2.4298 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1132 0.5404 1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8776 2.5024 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0447 2.2989 -1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0425 3.0682 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5113 3.3309 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0820 -2.8126 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1842 -0.9592 2.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8351 0.0922 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9532 -1.7511 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4690 -0.1434 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9506 -3.3977 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4987 -2.2570 -2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7993 -0.4703 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8507 -1.9023 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3286 -1.5391 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2147 -1.3811 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5271 0.2165 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7323 1.5916 2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7124 3.1753 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6522 0.2212 2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5604 -0.3082 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8813 1.2917 1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4678 3.3777 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4092 2.5034 -2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6262 3.8717 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4607 4.3389 -1.1875 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 6 1 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 18 2 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 24 1 0 0 0 0
19 38 1 0 0 0 0
20 25 2 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8aS)-7-(benzenesulfonyl)-2-[(1-methylimidazol-2-yl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
4.2 InChl
InChI=1S/C17H21N5O3S/c1-19-8-7-18-16(19)13-20-11-14-12-21(9-10-22(14)17(20)23)26(24,25)15-5-3-2-4-6-15/h2-8,14H,9-13H2,1H3/t14-/m0/s1
4.3 InChlKey
BYMPINUZZJTZDD-AWEZNQCLSA-N
4.4 Canonical SMILES
CN1C=CN=C1CN2C[C@H]3CN(CCN3C2=O)S(=O)(=O)C4=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
