3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
-4.1613 0.9937 -1.0996 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.7444 2.3624 -1.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1926 0.3912 -1.9157 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 -2.4566 -1.4182 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4554 3.5619 -1.1154 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5685 0.7855 0.5525 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 0.2145 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 1.6569 -1.0442 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9506 -0.4418 -0.2292 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2321 0.6054 0.5536 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8621 -0.6190 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 1.4789 1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5361 -0.6209 2.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3264 1.5063 2.8988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6826 0.0998 3.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7263 -0.0300 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4656 0.5103 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8536 -1.3800 -1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3321 -0.2993 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 -1.6493 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0013 0.2961 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7201 -2.1896 -1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3551 1.5388 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2808 -0.3012 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3973 -1.7149 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6626 1.7561 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3263 2.3711 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7337 -1.9945 2.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4477 2.9983 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3709 -1.2020 3.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4479 -3.8349 -1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7378 -4.3930 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9385 -1.2034 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5359 -1.0924 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4926 2.5115 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 0.9619 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7205 -1.6517 2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5123 -0.1250 2.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2386 2.1147 2.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6539 1.9811 3.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2219 0.1528 4.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7636 -0.4710 3.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3904 1.5540 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8245 -1.8211 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8642 -3.2266 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9540 -2.3660 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4581 -1.9895 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3763 2.1711 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6618 -1.7685 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8265 -3.0646 2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4673 2.8438 0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5124 3.3526 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9869 3.7838 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4487 -1.3865 3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2085 -0.1263 3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9320 -1.4986 4.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3305 -3.9815 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 -4.3777 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5653 -4.2389 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0030 -3.8795 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6437 -5.4627 -0.3348 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 20 1 0 0 0 0
4 31 1 0 0 0 0
5 27 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 21 1 0 0 0 0
8 27 1 0 0 0 0
8 48 1 0 0 0 0
9 21 2 0 0 0 0
10 24 2 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
18 22 2 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
25 28 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 29 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
4.2 InChl
InChI=1S/C22H29N5O4S/c1-4-9-19-23-15(3)20-22(28)24-21(25-27(19)20)17-14-16(10-11-18(17)31-5-2)32(29,30)26-12-7-6-8-13-26/h10-11,14H,4-9,12-13H2,1-3H3,(H,24,25,28)
4.3 InChlKey
QAYHPAMSDMZXJB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCCCC4)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
