3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
2.9733 3.6782 0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1058 -2.5535 1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5859 -0.6378 -1.1616 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 0.8241 -0.0797 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.3640 -0.7610 0.1819 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8683 -1.6263 0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5279 0.0461 -0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7116 -0.3757 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3700 -0.5322 -0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5027 0.0096 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5264 0.5732 -1.0749 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6027 -0.0376 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1400 1.4416 1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5571 -1.6203 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2793 1.8990 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2447 2.2926 0.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4128 0.1397 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4428 -0.7720 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4331 -0.6013 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7600 0.8079 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7889 -0.0743 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6896 -2.7888 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8317 0.6689 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5365 0.3528 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2321 -1.3930 -1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4769 -0.3908 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7146 1.0861 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1105 0.3928 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3892 0.9706 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5870 0.6936 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4371 2.0460 1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 1.8362 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7655 2.6530 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2044 2.0796 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8793 0.7553 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 -0.8358 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6186 -1.8097 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9110 -0.8167 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3222 0.8595 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5954 1.8395 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6256 0.9123 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3719 -0.6683 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7724 -2.8687 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6903 -2.7274 -0.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1887 -3.6879 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6812 4.1613 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4044 0.7133 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4252 0.0742 -1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7415 1.6860 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 46 1 0 0 0 0
2 14 2 0 0 0 0
3 19 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 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 15 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7R,8aS)-7-hydroxy-2-methyl-1'-(1-methylpiperidin-4-yl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
4.2 InChl
InChI=1S/C16H26N4O3/c1-17-5-3-11(4-6-17)19-9-16(10-19)15(23)18(2)14(22)13-7-12(21)8-20(13)16/h11-13,21H,3-10H2,1-2H3/t12-,13+/m1/s1
4.3 InChlKey
QZBWQKHJVVPUEE-OLZOCXBDSA-N
4.4 Canonical SMILES
CN1CCC(CC1)N2CC3(C2)C(=O)N(C(=O)[C@H]4N3C[C@@H](C4)O)C
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
