3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 62 0 0 0 0 0 0 0999 V2000
-1.8568 -1.7896 -3.6430 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0961 3.9266 1.1893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5073 -3.1562 1.0968 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 -3.5001 3.3774 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2524 -1.3892 -1.1398 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2169 0.5864 -2.1872 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2018 2.2437 0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 0.9001 -0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5794 1.8417 0.4677 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9963 -3.7411 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0762 -3.4343 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2773 -3.6522 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1818 -3.2283 3.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7270 -2.9235 2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1550 -2.7653 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1200 -0.7079 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9425 -3.1460 -2.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4537 -0.4618 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4280 0.7498 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5969 2.0237 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5055 2.7409 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8845 2.5473 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 3.9817 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0807 3.7880 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9894 4.5051 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9828 2.8430 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2244 2.0746 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1878 0.1882 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4545 0.6650 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4573 2.5388 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -1.0353 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5824 -0.0993 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2310 -1.7924 -1.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4797 -1.3223 -1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0453 -3.4625 2.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9490 -4.8378 2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1015 -4.5110 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3059 -2.9343 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3450 -3.6672 0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0107 -4.6890 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5312 -3.7212 4.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3444 -2.1513 3.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 -1.8279 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7808 -3.1925 1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7641 -3.0936 4.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8299 -4.1674 -2.8446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6046 -0.7112 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7474 2.0031 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9196 4.6050 1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1010 1.3391 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0832 4.1958 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1440 5.4711 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6071 3.4795 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 -1.4162 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5683 0.2574 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1368 -2.7436 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3718 -1.9023 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 26 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 45 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
6 16 2 0 0 0 0
6 19 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
7 50 1 0 0 0 0
8 27 2 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 2 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
28 31 2 0 0 0 0
29 32 2 0 0 0 0
30 53 1 0 0 0 0
31 33 1 0 0 0 0
31 54 1 0 0 0 0
32 34 1 0 0 0 0
32 55 1 0 0 0 0
33 34 2 0 0 0 0
33 56 1 0 0 0 0
34 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide
4.2 InChl
InChI=1S/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)
4.3 InChlKey
IASPBORHOMBZMY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)CC2=CSC3=NC(=CN23)C4=CC=CC=C4NC(=O)C5=NC6=CC=CC=C6N=C5
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
