3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
3.8428 -2.6462 0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 2.9346 0.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6984 4.5561 0.0902 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 -1.7507 -0.0165 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.9415 -0.7156 -0.5287 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6716 1.0780 -0.2585 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1687 -0.7846 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9292 -0.5621 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9713 -1.5460 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 0.4562 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0819 -1.0569 0.9083 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7127 0.1909 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 -2.4470 -1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0651 -1.5232 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1510 -2.0330 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3071 -0.6966 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9354 -3.3809 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 2.4197 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9506 0.3311 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4269 -1.6161 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8255 0.0610 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 3.2688 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2950 5.4625 -0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9554 -1.3163 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9217 0.4250 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0066 -1.3971 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0342 -2.6247 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3215 0.2056 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0418 1.1411 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5102 -0.7281 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3216 0.7168 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3788 -0.0608 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 -1.7412 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2006 -3.0469 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3839 -2.1794 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7868 -2.2080 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7059 -2.8145 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8916 -1.5083 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4756 -4.1857 0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5157 -3.8479 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2631 1.1000 1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8480 0.8512 1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4887 -0.1577 2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7168 -2.3511 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1006 -2.1659 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3213 -1.0435 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0880 0.7741 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7305 0.6307 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0796 -0.6299 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 2.8560 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6487 3.3079 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2241 5.5687 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1186 6.4378 0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2936 5.1151 -0.1037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 18 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 15 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 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
19 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
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(9aR)-1'-(2,2-dimethylpropyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl]-2-methoxyethanone
4.2 InChl
InChI=1S/C17H31N3O3/c1-16(2,3)10-18-11-17(12-18)13-19(15(21)9-22-4)7-14-8-23-6-5-20(14)17/h14H,5-13H2,1-4H3/t14-/m1/s1
4.3 InChlKey
GJELJAWJHRDICI-CQSZACIVSA-N
4.4 Canonical SMILES
CC(C)(C)CN1CC2(C1)CN(C[C@H]3N2CCOC3)C(=O)COC
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
