3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
1.5266 -2.4195 -0.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9197 1.5171 -0.4201 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8816 2.5229 0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8009 -0.4437 1.7685 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 1.0448 -0.6615 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9350 1.2296 0.3662 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -0.6575 -0.5082 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7829 -0.1190 -0.7431 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2589 -0.0825 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 2.3639 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0347 2.3854 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8075 -1.2289 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9909 0.7265 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2870 -1.4178 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3151 1.4322 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6105 -1.6817 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 0.2551 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 -0.4028 1.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5315 -0.2040 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4803 -1.5199 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3559 -1.3211 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8302 -1.9791 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3353 -0.1491 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9611 -0.9103 0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2058 -0.2020 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5805 2.5557 -1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 3.1217 -0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4324 2.3149 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5935 3.3255 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0971 -0.8405 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1786 -2.3684 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5297 -2.2691 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7961 -2.2213 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3890 -0.0534 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 0.3009 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0088 -0.6520 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8494 -2.0324 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 -1.6788 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4719 -2.8490 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 15 2 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 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
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8aR)-7-benzoyl-2-(2-hydroxyethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
4.2 InChl
InChI=1S/C15H17N3O4/c19-9-8-18-14(21)12-10-16(6-7-17(12)15(18)22)13(20)11-4-2-1-3-5-11/h1-5,12,19H,6-10H2/t12-/m1/s1
4.3 InChlKey
HKAJNPUGJWDHPM-GFCCVEGCSA-N
4.4 Canonical SMILES
C1CN2[C@H](CN1C(=O)C3=CC=CC=C3)C(=O)N(C2=O)CCO
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
