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
8.5882 -2.3697 1.4150 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 2.4474 1.2086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2556 1.9524 -0.5357 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8525 0.6588 0.3385 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2328 -0.8080 0.2336 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0270 1.0010 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5363 2.0113 0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 0.1493 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3550 2.8277 -0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6910 1.0322 -1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1144 2.7487 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1743 0.1522 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1846 1.9375 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5925 1.3970 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9137 -1.0532 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4907 0.5771 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8552 -0.6951 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0311 1.2932 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0523 -1.4371 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2280 0.4858 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9693 -1.8339 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5462 -0.2032 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2855 -1.4088 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6770 -1.3208 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5242 0.8114 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5160 -1.3001 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0718 -2.7541 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3347 -0.3146 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6946 -2.6354 -1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8878 -3.3491 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3956 1.5659 -1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2364 1.4880 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3504 2.6910 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1684 -0.5074 -1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4444 -0.4943 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0139 3.4872 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6895 3.4690 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0026 1.5873 -2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8787 0.3658 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 3.5969 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2913 3.1798 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9861 2.6005 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1369 1.1415 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 0.7688 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7006 2.2468 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9094 -1.4131 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7070 1.5154 -0.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7517 -2.7678 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5669 0.1409 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 -0.8292 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8491 1.7605 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7645 -2.3022 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9831 -3.3412 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4000 -0.4028 0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7714 -3.1021 -1.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8960 -4.3706 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 18 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 31 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 21 1 0 0 0 0
15 46 1 0 0 0 0
16 22 2 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 24 2 0 0 0 0
18 20 1 0 0 0 0
19 27 2 0 0 0 0
20 25 2 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
24 29 1 0 0 0 0
24 50 1 0 0 0 0
25 28 1 0 0 0 0
25 51 1 0 0 0 0
26 28 2 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 2 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]pyrrolo[1,2-a]quinoxalin-4-one
4.2 InChl
InChI=1S/C25H26ClN3O/c26-21-10-8-19(9-11-21)20-12-17-27(18-13-20)14-4-16-29-23-6-2-1-5-22(23)28-15-3-7-24(28)25(29)30/h1-3,5-11,15,20H,4,12-14,16-18H2
4.3 InChlKey
WOSMCMULWWHMIV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1C2=CC=C(C=C2)Cl)CCCN3C4=CC=CC=C4N5C=CC=C5C3=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
