3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
2.8594 1.9867 1.0275 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1865 -1.9642 1.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6868 0.9073 -2.5567 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7612 1.9194 2.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 2.9961 0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6548 -3.3056 -0.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1825 1.5740 -0.8798 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9738 0.3570 -0.2820 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2802 2.0311 0.3622 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.1175 1.5183 0.5681 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2119 0.5217 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2833 1.1244 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1761 -0.4369 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 2.3216 -1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3276 0.9448 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2148 1.9357 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9224 -1.8564 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2997 0.2216 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2248 -2.6439 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5246 -0.6824 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 0.4074 0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1668 -0.7319 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0428 0.2990 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5909 -1.9795 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 -0.9488 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2408 -2.0881 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3915 -4.4284 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 2.5212 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8386 0.9072 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7899 -0.4444 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3406 1.2136 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4933 0.0866 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4952 -0.4985 -1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3712 3.3842 -1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2968 2.1402 -2.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4204 0.9078 -1.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9461 2.6071 -1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5045 -1.8272 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1955 -2.3728 -0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5627 1.1940 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9723 0.4055 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6406 -2.8114 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0448 -3.6250 0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2856 -0.2421 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9717 -0.8047 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6604 -0.6704 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2293 1.1720 -1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3827 -2.8228 1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9724 -1.0273 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7879 -5.3131 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3161 -4.5899 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9186 -4.3473 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 15 2 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8aS)-7-(4-methoxyphenyl)sulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
4.2 InChl
InChI=1S/C18H25N3O5S/c1-25-16-2-4-17(5-3-16)27(23,24)19-8-9-20-15(12-19)13-21(18(20)22)14-6-10-26-11-7-14/h2-5,14-15H,6-13H2,1H3/t15-/m1/s1
4.3 InChlKey
MGFGWJPYAZZIGU-OAHLLOKOSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)N2CCN3[C@H](C2)CN(C3=O)C4CCOCC4
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
