3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
-6.2147 1.6610 -2.1415 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9377 -0.7867 -2.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0024 -1.8635 2.0098 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5982 0.7769 0.3761 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3064 -1.0095 -0.3056 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1964 -1.0215 -0.9610 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4913 1.4489 0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4372 -1.2239 -0.2446 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4148 0.1537 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7627 0.3249 -1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3114 -0.1446 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1285 1.4374 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 -0.8150 -2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3515 -1.2646 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6668 -0.9210 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2975 0.2898 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 2.7269 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8717 2.7347 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7562 3.5415 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5657 -0.9867 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4588 -2.0765 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6758 0.3425 0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8326 -2.0286 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4387 -0.8209 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7498 -0.7148 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5064 -1.0463 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2849 0.1227 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7981 -0.5403 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5766 0.6288 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3332 0.2973 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2977 -1.2397 3.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7339 2.0170 1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5354 0.4060 -2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1900 1.2618 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7083 0.7580 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7626 -0.4014 1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3517 -1.7593 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3368 -0.5966 -2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8650 -2.2320 0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4244 -1.3390 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9213 -1.9173 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6308 3.0427 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8963 2.9941 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7422 4.6029 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0060 -3.0318 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1859 1.2639 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4278 -2.9342 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5080 -0.7843 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1188 -1.8146 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7269 0.4335 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3883 -0.8002 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4699 -0.6306 2.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9786 -0.6199 3.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8895 -2.0235 3.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4146 1.9077 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1530 2.8062 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7894 2.3021 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 20 2 0 0 0 0
3 26 1 0 0 0 0
3 31 1 0 0 0 0
4 30 1 0 0 0 0
4 32 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 41 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
8 49 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 2 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 21 2 0 0 0 0
16 22 2 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
21 23 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 24 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(5-chloro-2,4-dimethoxyphenyl)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxamide
4.2 InChl
InChI=1S/C24H25ClN4O3/c1-31-20-15-21(32-2)18(14-16(20)25)26-23(30)28-12-9-24(10-13-28)22-8-5-11-29(22)19-7-4-3-6-17(19)27-24/h3-8,11,14-15,27H,9-10,12-13H2,1-2H3,(H,26,30)
4.3 InChlKey
ZDUNBABFZJYXSZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1NC(=O)N2CCC3(CC2)C4=CC=CN4C5=CC=CC=C5N3)Cl)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
