3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
0.1664 -2.5611 1.1942 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7398 -4.4582 -0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9913 -1.6274 -2.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9945 2.6860 -0.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1258 0.8452 1.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5869 2.7530 -0.1427 N 0 0 1 0 0 0 0 0 0 0 0 0
2.1421 -1.3525 0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2863 1.1844 -0.9612 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3946 0.5307 -1.2720 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3723 1.7675 0.6351 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4694 0.6498 1.2298 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5088 1.1693 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3514 1.2808 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5295 3.3666 0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5829 2.3296 1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4432 3.8171 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4066 2.2551 -0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8758 -0.3002 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5654 3.2613 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8973 -2.2108 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7649 -1.6405 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0541 -2.9296 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0295 -0.7152 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4485 -1.0765 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1509 -0.1588 -1.4647 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6005 -3.8196 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6132 -0.5393 -1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6170 1.5911 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8432 0.5425 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3853 -5.2870 -1.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4470 0.1035 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2896 -0.9273 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4997 -0.8114 1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7704 0.2819 2.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8418 2.2918 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1200 0.0877 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1087 0.5919 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1116 0.4830 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8057 1.7678 2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6598 0.5342 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9697 3.9617 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9353 4.0532 0.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 1.8983 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8647 2.8302 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8808 4.4200 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8370 4.4925 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1582 1.8088 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9460 2.7623 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6537 -0.7674 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 0.2574 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2009 4.0815 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1383 2.7816 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2325 -2.9664 2.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2466 -1.6212 2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8168 -2.2255 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5711 -3.5514 1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0834 0.2914 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5153 -0.7618 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9421 -1.0359 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5356 -2.1159 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6561 -0.1207 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1052 -3.2272 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8989 -4.5785 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5019 1.7934 -0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1800 -0.1216 -2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1826 1.5601 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2950 -5.7550 -2.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9333 -4.6920 -2.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6962 -6.0746 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7016 -1.6704 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1065 -1.4453 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6139 0.7632 3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 26 1 0 0 0 0
2 30 1 0 0 0 0
3 27 2 0 0 0 0
4 28 2 0 0 0 0
5 31 1 0 0 0 0
5 34 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 25 1 0 0 0 0
8 28 1 0 0 0 0
8 64 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
22 26 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
29 31 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 70 1 0 0 0 0
33 34 2 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[(4S)-1-(furan-2-ylmethyl)-2,5-dioxoimidazolidin-4-yl]-N-(3-methoxypropyl)propanamide
4.2 InChl
InChI=1S/C25H38N4O5/c1-33-15-6-14-28(17-19-7-4-13-27-12-3-2-9-22(19)27)23(30)11-10-21-24(31)29(25(32)26-21)18-20-8-5-16-34-20/h5,8,16,19,21-22H,2-4,6-7,9-15,17-18H2,1H3,(H,26,32)/t19-,21-,22+/m0/s1
4.3 InChlKey
POOYLMAHGXGXHC-ILWGZMRPSA-N
4.4 Canonical SMILES
COCCCN(C[C@@H]1CCCN2[C@@H]1CCCC2)C(=O)CC[C@H]3C(=O)N(C(=O)N3)CC4=CC=CO4
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
