3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
4.3097 1.9850 1.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3744 2.4911 -1.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3026 -0.4887 -0.1611 N 0 0 1 0 0 0 0 0 0 0 0 0
1.1331 -3.0525 -0.3681 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0807 1.1033 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4314 0.7245 1.3047 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9938 -1.0292 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1418 0.7480 -0.9449 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4061 -1.8763 -0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1815 -2.4125 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0520 -0.0395 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 -0.1651 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 1.2732 -0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 1.7563 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1888 0.8520 0.3337 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2704 -4.2281 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2711 1.5575 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5196 0.8781 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9828 -0.2126 -0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2741 1.3039 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1694 -0.8354 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8500 -0.3329 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7892 0.5136 -1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 -1.9662 -0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6898 -1.5936 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1097 -2.5909 1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3543 -2.6742 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 0.3304 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9127 -0.5027 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7679 -1.0575 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7141 0.2485 1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1079 0.7674 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6224 2.3524 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 2.1787 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0134 2.5950 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1873 0.4297 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7090 -4.0492 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7588 -5.0388 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1029 -4.5848 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6652 1.6746 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4342 -0.5772 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9633 2.1497 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5507 -1.6855 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7807 -0.7827 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 40 1 0 0 0 0
2 17 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 20 1 0 0 0 0
6 22 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 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 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
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 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
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 2 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(7R,8aR)-7-hydroxy-1'-methylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
4.2 InChl
InChI=1S/C16H22N4O2/c1-18-9-16(10-18)11-19(7-13-5-14(21)8-20(13)16)15(22)12-3-2-4-17-6-12/h2-4,6,13-14,21H,5,7-11H2,1H3/t13-,14-/m1/s1
4.3 InChlKey
GCAKEYDXPFVXMG-ZIAGYGMSSA-N
4.4 Canonical SMILES
CN1CC2(C1)CN(C[C@@H]3N2C[C@@H](C3)O)C(=O)C4=CN=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
