3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
4.9729 -0.8197 1.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8964 -2.7315 -0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5535 -0.7101 0.0894 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0046 -0.8397 0.2909 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7301 1.8396 -0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3618 0.4357 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3201 0.3159 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1787 0.3485 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3507 1.7727 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2858 -0.8674 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1470 -0.8357 1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9293 -0.5657 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5563 0.6918 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1361 3.0671 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3914 -0.8435 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1042 3.1645 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9683 3.9412 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2054 -0.8769 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7413 -1.7101 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9505 0.8006 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1310 -1.6065 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7332 -0.3531 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4434 0.5497 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5074 -1.6143 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3100 -2.5533 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9218 1.2306 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 0.2305 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5052 0.2867 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 1.2648 1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 -1.8210 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9380 -0.8284 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6073 -1.7891 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7477 -0.7891 2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1727 -1.6485 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1791 3.3470 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1392 3.4702 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9450 5.0218 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7100 -1.4574 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 -2.6981 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4571 1.7594 -0.1561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8055 -0.2006 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9784 1.1322 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5022 1.0699 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0402 0.5653 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1399 -1.0888 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0839 -1.7159 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3209 -2.6211 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7612 -3.5508 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6018 -2.0604 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7004 -2.0355 0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 14 2 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 19 1 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 38 1 0 0 0 0
19 21 2 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)-2-methylpropan-1-one
4.2 InChl
InChI=1S/C20H25N3O2/c1-14(2)19(24)22-11-8-20(9-12-22)18-5-4-10-23(18)17-7-6-15(25-3)13-16(17)21-20/h4-7,10,13-14,21H,8-9,11-12H2,1-3H3
4.3 InChlKey
HLDSIFXTEIJMKP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C(=O)N1CCC2(CC1)C3=CC=CN3C4=C(N2)C=C(C=C4)OC
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
