3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
-3.0131 0.2924 -2.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 -0.8439 -0.1781 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 -0.2918 -0.6743 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 1.4614 0.2092 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4062 0.2034 0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5241 0.4399 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4529 0.4112 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8338 0.5656 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4361 1.6323 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6841 -0.5717 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3282 -0.4142 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6008 -0.9379 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4154 0.1910 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1694 2.9887 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3725 2.7000 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 3.6589 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6106 0.0771 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2093 -2.2025 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7939 0.0585 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 -2.3392 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3723 -1.2102 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2030 -3.6953 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8015 -0.0226 0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4493 0.1502 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5270 -0.4178 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8227 -0.0722 1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9004 -0.6401 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5483 -0.4671 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0172 -0.7041 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0097 1.4091 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9187 0.1581 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4337 1.5811 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5651 0.4193 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3137 -1.6032 0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4143 -0.5349 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8167 -0.2158 -2.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0251 -1.4510 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7123 -1.7006 -0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1959 3.4427 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4324 2.8230 0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5402 4.7254 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 -3.0925 -0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4435 0.9135 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4426 -1.3036 0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9576 0.4668 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2566 -3.6538 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6986 -4.3653 -0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1396 -4.1272 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8956 0.4581 2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0772 -0.5940 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3166 0.0675 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4550 -0.9515 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2883 -1.0606 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3470 -1.4678 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5627 0.2230 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
2 38 1 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
5 45 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 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 14 2 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 2 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 44 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-methyl-N-(4-methylphenyl)spiro[5H-pyrrolo[1,2-a]quinoxaline-4,4'-piperidine]-1'-carboxamide
4.2 InChl
InChI=1S/C24H26N4O/c1-17-5-8-19(9-6-17)25-23(29)27-14-11-24(12-15-27)22-4-3-13-28(22)21-10-7-18(2)16-20(21)26-24/h3-10,13,16,26H,11-12,14-15H2,1-2H3,(H,25,29)
4.3 InChlKey
FWTUNQJISFPQQA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)NC(=O)N2CCC3(CC2)C4=CC=CN4C5=C(N3)C=C(C=C5)C
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
