3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
2.6029 3.0600 -0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 -3.6129 -0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0172 1.1266 0.2867 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.6832 0.2089 0.4573 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 -1.3454 -0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7179 -0.0298 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2284 0.7129 0.9566 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5742 -0.7140 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0999 0.4094 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1347 -0.9416 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3564 2.1755 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9114 2.0546 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0955 -0.2301 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5029 2.9209 0.0158 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9486 -0.5107 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5111 -2.6943 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0922 0.4285 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7003 -3.0186 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0008 0.2254 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2183 -0.6327 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7763 -1.7770 0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4752 -0.2634 -1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1960 1.4291 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4344 -1.8147 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 -0.4329 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4828 2.8582 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 1.7839 -1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5050 2.4966 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9963 1.9627 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5098 0.2716 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9470 -0.5715 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2042 3.9188 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1670 -0.9546 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9237 -1.3403 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 3.5812 -1.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1740 1.2382 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9604 0.8753 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0409 -0.1180 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5890 -2.5531 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6226 -2.6834 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -4.1020 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 35 1 0 0 0 0
2 16 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone
4.2 InChl
InChI=1S/C13H23N3O2/c1-3-14-7-13(8-14)9-15(10(2)17)5-11-4-12(18)6-16(11)13/h11-12,18H,3-9H2,1-2H3/t11-,12-/m1/s1
4.3 InChlKey
MNMGMJHFLMYQFB-VXGBXAGGSA-N
4.4 Canonical SMILES
CCN1CC2(C1)CN(C[C@@H]3N2C[C@@H](C3)O)C(=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
