3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
6.7963 0.6848 -2.1092 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.8537 -2.6890 -0.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5433 0.3833 -1.8054 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5368 -0.0737 2.8305 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2649 -1.8605 0.2226 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.6800 -0.0584 -1.1612 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4241 -1.3787 1.2434 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2255 -1.2278 0.2572 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3842 -1.1523 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0993 -1.6919 -0.6868 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0000 -2.1173 -1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5644 -0.6853 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9841 -1.2785 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3143 -0.3139 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 -1.9243 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -1.7608 2.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8062 -3.2331 -0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3574 -1.8631 0.9666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3341 1.1301 -1.6765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3119 2.2579 -0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 -0.5457 1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3418 3.1985 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2609 2.3650 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5172 -0.1909 0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3208 4.2464 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2399 3.4128 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7492 1.1358 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2698 4.3535 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7741 1.4166 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2136 -0.9161 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5250 0.3766 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 -2.3959 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2455 -2.5510 -2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6727 -1.5411 -2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2620 -0.0933 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2406 -0.0237 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7722 -1.5711 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9621 -0.1845 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 -3.0017 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0430 -1.5156 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4876 -1.3318 3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 -2.8522 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2710 -3.8558 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1758 -3.8869 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7649 -2.4744 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2212 -1.4891 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3506 0.8758 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 1.4607 -2.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1652 3.1259 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4221 1.6821 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1225 4.9791 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4189 3.4998 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1547 1.9392 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2527 5.1701 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9760 2.4490 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7621 -1.7713 -0.9946 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 14 2 0 0 0 0
4 21 2 0 0 0 0
5 9 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 14 1 0 0 0 0
6 19 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 24 2 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
23 26 2 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 31 2 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8aR)-2-benzyl-7-(5-chloropyridine-2-carbonyl)spiro[5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-3,4'-oxane]-1-one
4.2 InChl
InChI=1S/C23H25ClN4O3/c24-18-6-7-19(25-14-18)21(29)26-10-11-27-20(16-26)22(30)28(15-17-4-2-1-3-5-17)23(27)8-12-31-13-9-23/h1-7,14,20H,8-13,15-16H2/t20-/m1/s1
4.3 InChlKey
IVMMFQOYCXZTTQ-HXUWFJFHSA-N
4.4 Canonical SMILES
C1COCCC12N3CCN(C[C@@H]3C(=O)N2CC4=CC=CC=C4)C(=O)C5=NC=C(C=C5)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
