3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
-3.9500 -0.1682 1.8432 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.7867 -1.2639 2.2830 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 0.8188 2.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7020 -2.4901 -0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8857 3.3202 -1.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7203 0.6357 0.5417 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4497 1.6208 -2.0575 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1662 0.4541 0.5252 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8872 1.3624 -0.4798 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0874 -0.3583 0.6675 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2526 1.2099 0.6537 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3952 -0.2506 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9084 1.6902 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2514 0.5952 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7987 2.4914 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5587 -0.8550 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3711 -0.1293 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2719 -0.6728 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6471 -2.1244 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9840 0.1166 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3602 -1.9421 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1670 1.6826 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 0.2165 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 -2.6678 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8165 -1.0246 1.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4640 2.1287 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9666 2.2291 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5560 -2.0281 0.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0433 3.3902 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 -2.4867 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5143 -2.8209 -2.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8351 -2.6796 -3.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0461 -0.9647 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 -0.8071 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0947 1.2422 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4831 2.3706 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7053 -0.0524 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0714 1.0675 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5570 3.0441 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1896 3.2314 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0530 2.1815 -2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2930 0.8589 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 -2.7073 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6296 -3.6607 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4773 -0.7632 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9427 -1.5119 2.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0124 1.6590 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4827 -1.5805 0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8407 -2.9000 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5529 4.2480 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1126 3.4476 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9245 3.4757 -1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2322 -3.2673 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4990 -1.6690 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7532 -2.9034 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1578 -3.8541 -2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 -2.1581 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2184 -1.6579 -2.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5881 -3.3428 -2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 -2.9228 -4.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
4 21 1 0 0 0 0
4 31 1 0 0 0 0
5 27 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 20 1 0 0 0 0
9 27 1 0 0 0 0
9 47 1 0 0 0 0
10 20 2 0 0 0 0
11 23 2 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
19 24 2 0 0 0 0
19 43 1 0 0 0 0
21 24 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
28 30 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
4.2 InChl
InChI=1S/C21H28N6O4S/c1-4-6-18-23-14(3)19-21(28)24-20(25-27(18)19)16-13-15(7-8-17(16)31-5-2)32(29,30)26-11-9-22-10-12-26/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,24,25,28)
4.3 InChlKey
OKUKNGDVADFTHE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCC)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
