3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 0 0 0 0 0 0999 V2000
-3.1619 -1.4428 2.1254 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4709 1.1351 -1.9458 O 0 5 0 0 0 0 0 0 0 0 0 0
-3.8321 -2.7182 2.2586 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6759 -0.7302 3.2872 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3673 -2.1800 -1.6113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9288 3.5267 -0.0858 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 1.2743 -0.8805 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.1454 -0.3893 1.1988 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 0.4632 0.5622 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2167 1.3302 0.0578 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7011 -0.4865 0.5199 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6721 1.4078 0.7708 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9037 -0.0699 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5902 1.8593 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8335 -1.0171 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5188 0.9138 0.8342 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4352 2.2004 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 3.5538 -1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8078 -1.6571 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7164 -0.7901 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8291 -2.6945 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 -0.9604 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7591 -2.8647 -0.7974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3324 -1.9977 -0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5067 -0.0261 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 1.8086 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0043 0.2745 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 2.3389 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5749 -1.0636 1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7294 2.3697 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3096 -1.6422 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 -2.1012 -3.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1224 3.7835 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3882 -1.8303 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2800 -1.5777 -3.7411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3845 -0.4750 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6624 0.1306 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3473 2.0701 1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1100 2.7866 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3193 -1.9495 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1117 -1.2392 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7563 0.7694 0.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 1.3685 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9279 1.7264 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1395 2.2712 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5756 4.1337 -0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0346 3.4971 -2.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6657 4.1383 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6903 0.0183 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 -3.3810 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7869 -3.6819 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2572 1.6055 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2925 -0.9841 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8083 -1.7723 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1401 -0.9853 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7439 -2.6104 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8101 -3.1013 -3.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2180 -1.4296 -3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6019 4.3879 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1987 3.9074 0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8791 4.1768 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9267 -2.3306 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5247 -2.4502 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0257 -0.8742 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5661 -0.5911 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1388 -2.2392 -3.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0826 -1.5008 -4.8139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
5 24 1 0 0 0 0
5 32 1 0 0 0 0
6 28 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 25 1 0 0 0 0
10 28 1 0 0 0 0
10 52 1 0 0 0 0
11 25 2 0 0 0 0
12 27 2 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 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
20 49 1 0 0 0 0
21 23 2 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 51 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 29 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 35 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
M CHG 2 2 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
2-[2-ethoxy-5-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)sulfonylphenyl]-5-methyl-7-propyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
4.2 InChl
InChI=1S/C23H32N6O5S/c1-5-8-20-24-16(4)21-23(30)25-22(26-28(20)21)18-15-17(9-10-19(18)34-7-3)35(32,33)27-11-13-29(31,6-2)14-12-27/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
4.3 InChlKey
GXUGEZIHENHAGP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NC(=C2N1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CC[N+](CC4)(CC)[O-])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
