3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 42 0 0 0 0 0 0 0999 V2000
-6.6224 1.0759 -0.6858 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6785 1.1812 -0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8252 -0.8149 0.0758 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1621 -1.4811 -0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6200 1.3272 0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2773 -0.8452 0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6150 3.9574 0.3326 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1661 0.4098 0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 -0.5703 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3765 0.7977 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1102 1.4168 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2586 0.3884 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1525 -2.0365 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9139 -0.7909 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1890 -2.0523 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3930 -0.9527 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6211 0.4414 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4855 -1.8093 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9304 0.9116 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8381 2.8131 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7918 -1.3246 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0151 0.0418 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1124 0.1576 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5548 -0.1014 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1482 -1.1897 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5666 -1.0678 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9600 0.1168 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7490 1.3440 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7428 -2.9419 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7360 -2.9882 0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6765 -1.7506 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3285 -2.8854 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1239 1.9819 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6274 -2.0137 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0274 0.4332 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6518 -2.0503 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2631 -1.8106 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9689 0.4649 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 27 1 0 0 0 0
2 23 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 9 2 0 0 0 0
4 16 1 0 0 0 0
5 10 2 0 0 0 0
5 17 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
6 31 1 0 0 0 0
7 20 3 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 20 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 21 1 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
21 22 2 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 36 1 0 0 0 0
26 27 2 0 0 0 0
26 37 1 0 0 0 0
27 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(12-cyanoindolizino[2,3-b]quinoxalin-2-yl)thiophene-2-carboxamide
4.2 InChl
InChI=1S/C20H11N5OS/c21-11-13-16-10-12(22-20(26)17-6-3-9-27-17)7-8-25(16)19-18(13)23-14-4-1-2-5-15(14)24-19/h1-10H,(H,22,26)
4.3 InChlKey
BCSBXWKRZUPFHW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)N=C3C(=C4C=C(C=CN4C3=N2)NC(=O)C5=CC=CS5)C#N
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
