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
-4.8612 0.7429 2.7207 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.0899 0.1847 -2.2224 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2147 -3.1850 0.3137 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 -0.6525 -0.2295 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3435 -0.2805 -0.7818 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6243 1.7328 0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5097 0.1265 0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 0.5952 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7335 0.6562 -1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3265 0.5413 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2621 1.8341 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3780 -0.3820 -1.8759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7584 -0.5014 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5474 -0.6764 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3054 0.4942 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9306 3.1767 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1417 3.0010 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1143 3.9092 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6931 0.0153 -1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2151 -1.9097 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6866 0.4326 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5912 -1.9760 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3245 -0.8064 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8933 -0.1666 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6146 0.0751 1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5332 -0.7089 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6226 -3.1806 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9758 -0.2252 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8941 -1.0094 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6155 -0.7676 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0704 -1.0895 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4816 0.5268 -2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2873 1.6484 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1654 1.5192 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7906 0.3332 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0245 -1.4010 -1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8626 -0.2288 -2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3403 -1.5147 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5027 -0.4780 1.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7007 -1.5361 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9379 3.5809 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 3.1784 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2140 4.9835 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6558 -2.8341 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2925 1.3217 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3946 -0.7857 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0941 0.4634 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0226 -0.9543 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1623 -2.6796 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8676 -2.7627 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9524 -4.2247 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5417 -0.0402 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3798 -1.4408 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5312 -1.0233 -0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6039 -0.3860 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2157 -2.1032 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 19 2 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 16 2 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 2 0 0 0 0
14 20 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 18 2 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2-chloro-4-methylphenyl)-7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxamide
4.2 InChl
InChI=1S/C24H25ClN4O2/c1-16-5-7-19(18(25)14-16)26-23(30)28-12-9-24(10-13-28)22-4-3-11-29(22)21-8-6-17(31-2)15-20(21)27-24/h3-8,11,14-15,27H,9-10,12-13H2,1-2H3,(H,26,30)
4.3 InChlKey
HUZPZUCWZZOCLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)NC(=O)N2CCC3(CC2)C4=CC=CN4C5=C(N3)C=C(C=C5)OC)Cl
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
