3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
-3.4165 -0.1205 -2.4242 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9263 3.0857 0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6581 0.3265 -0.9730 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8336 0.6163 -0.2965 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1903 -1.7463 0.3916 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0302 -0.6102 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1004 -0.3951 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4092 -0.8260 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4368 0.0652 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1366 0.6441 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6406 0.2263 -2.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8342 -1.8373 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8632 -0.1508 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5315 1.4276 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4036 0.0212 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7315 0.3677 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8783 1.3927 1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9883 0.2535 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0024 0.1355 -1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1932 0.6303 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9080 -0.5296 0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4607 -3.1592 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 -3.0003 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6116 -3.8894 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 1.8421 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2825 -0.4784 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2667 1.8980 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9570 0.7392 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3254 3.0711 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3243 -0.0966 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6321 -1.3409 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0777 -1.8099 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1936 -0.8329 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2005 -0.6993 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6928 1.6447 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 0.6924 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0957 -0.0318 -2.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1862 1.2164 -2.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3856 1.4915 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0561 0.4359 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0713 -1.2005 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7113 1.6085 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5277 2.2371 0.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4661 -0.9582 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6513 0.7660 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0029 -0.4523 1.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6621 0.8065 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7500 1.0776 2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3474 2.3817 1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7408 -0.4917 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9016 1.2568 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4619 -3.5516 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6994 -3.1818 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6749 -4.9494 0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3716 2.7578 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8554 -1.3596 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0196 0.7111 0.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5254 2.7705 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8747 2.4597 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6876 4.0986 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 27 1 0 0 0 0
2 29 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 39 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
5 23 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
7 10 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 22 2 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
20 21 2 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
25 27 2 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 28 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-cyclopentyl-1-(7-methoxyspiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-yl)propan-1-one
4.2 InChl
InChI=1S/C24H31N3O2/c1-29-19-9-10-21-20(17-19)25-24(22-7-4-14-27(21)22)12-15-26(16-13-24)23(28)11-8-18-5-2-3-6-18/h4,7,9-10,14,17-18,25H,2-3,5-6,8,11-13,15-16H2,1H3
4.3 InChlKey
XZXFSCLKPSDQJD-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)N3C=CC=C3C4(N2)CCN(CC4)C(=O)CCC5CCCC5
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
