3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
0.6144 -4.9707 0.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3421 2.4798 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7105 1.7775 1.3911 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6675 1.2838 0.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9149 -1.9484 -0.3568 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.9611 -0.0029 -0.2807 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 -0.4072 0.7653 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2068 2.0745 -0.7086 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1220 -0.7470 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5960 -0.6801 0.9846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5540 0.4288 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4309 -1.9624 -0.9568 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0291 -0.4515 1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0608 -3.2204 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5240 -3.3911 -1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5511 -1.6411 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 1.1439 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 -4.2240 -0.4861 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1209 0.7117 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1597 1.8650 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0058 0.7519 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0704 1.8967 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1625 2.9860 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 0.7196 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9989 2.0464 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4452 1.6888 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5351 1.7925 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6952 -0.0738 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1215 -1.6227 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1975 0.4053 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3057 1.4196 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4821 -1.2506 -1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2139 0.4957 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0478 -1.2304 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1139 -3.5163 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6784 -3.1872 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0319 -3.4412 -2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5575 -3.7324 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6682 -2.4280 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 -1.5757 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3356 1.8673 0.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 -4.9255 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9347 0.2948 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6148 -0.0667 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5990 1.1504 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2567 2.2775 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0233 1.5620 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6611 2.6607 1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7299 3.7772 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4581 3.4396 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0757 -5.4561 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0303 0.5183 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9212 -0.0847 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3688 2.8651 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2523 2.2646 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1360 2.3780 -1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4774 2.7534 -1.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5115 1.7166 -0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4282 0.9800 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 51 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 21 2 0 0 0 0
4 26 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[(7R,8aR)-7-hydroxy-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-3-oxopropyl]acetamide
4.2 InChl
InChI=1S/C19H32N4O4/c1-14(24)20-5-2-18(26)21-9-16-8-17(25)10-23(16)19(11-21)12-22(13-19)15-3-6-27-7-4-15/h15-17,25H,2-13H2,1H3,(H,20,24)/t16-,17-/m1/s1
4.3 InChlKey
KDNQERDLZQRUJZ-IAGOWNOFSA-N
4.4 Canonical SMILES
CC(=O)NCCC(=O)N1C[C@H]2C[C@H](CN2C3(C1)CN(C3)C4CCOCC4)O
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
