3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
-2.7722 -0.3621 2.6998 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 -0.8610 0.1821 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1093 -0.6258 1.0990 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6901 1.5564 -0.2692 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5502 0.3702 0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0157 0.4015 1.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3570 0.3108 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3545 1.6281 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 -0.6784 2.0851 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6720 -0.7658 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6705 -0.8551 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3858 0.3324 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9993 2.9639 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1668 2.8362 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4292 -0.4663 1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1405 3.7224 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3531 -2.0742 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7398 0.3010 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4813 -0.4190 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7026 -2.1104 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3935 -0.9245 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8646 -0.2422 1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4033 -3.4204 -0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9651 -0.1697 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3443 1.0635 -0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6030 -1.3361 -0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3616 1.1303 -1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6201 -1.2695 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9995 -0.0362 -1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8432 0.2960 2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5510 1.3758 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1652 1.2773 -0.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7191 0.1409 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4251 -0.5472 3.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4102 -1.6803 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5060 -0.7035 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2453 -1.7692 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 -1.7558 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0187 3.3468 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1911 3.0364 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2131 4.7991 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8220 -3.0079 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3136 1.2028 -0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2634 0.4185 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4468 -1.3520 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4450 -0.9393 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8975 0.6680 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0832 -1.0654 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2487 -3.3513 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7287 -4.1883 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7778 -3.7466 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8533 1.9789 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3150 -2.3029 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6566 2.0904 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1165 -2.1777 -1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7913 0.0157 -2.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
2 38 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 13 2 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
14 16 2 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
16 41 1 0 0 0 0
17 20 2 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 46 1 0 0 0 0
22 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
23 51 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(7-methylspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-3-phenylpropan-1-one
4.2 InChl
InChI=1S/C25H27N3O/c1-19-9-11-22-21(18-19)26-25(23-8-5-15-28(22)23)13-16-27(17-14-25)24(29)12-10-20-6-3-2-4-7-20/h2-9,11,15,18,26H,10,12-14,16-17H2,1H3
4.3 InChlKey
DGVZRWMSVKFFLD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)N3C=CC=C3C4(N2)CCN(CC4)C(=O)CCC5=CC=CC=C5
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
