3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-1.6556 -2.4496 1.7848 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.9631 -1.1752 -0.7664 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 2.5104 0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7984 0.2836 0.8690 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9278 0.3696 0.3454 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2147 1.9590 -0.4363 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 2.4468 -0.3703 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9327 -0.5993 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9003 0.0691 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4297 -0.7268 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 -0.6178 -2.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0136 -1.1196 -1.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2010 0.1924 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3838 -0.2245 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5664 -1.0849 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6910 0.5173 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 0.7154 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2495 1.5098 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8037 -1.9663 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8631 -0.4571 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1698 1.4790 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9480 -0.8420 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3760 -0.7894 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5263 -1.6080 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9364 -0.0458 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1156 1.1417 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8535 0.2331 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6547 -1.4674 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6293 -1.4660 -2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4957 0.0666 -2.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0106 -0.6905 -1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1118 -2.2089 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6256 1.2023 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3551 -0.2352 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2004 -0.9026 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6833 -0.4266 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 -1.7057 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8820 1.2713 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6106 1.0467 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6824 -2.7093 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 -2.5093 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7989 0.0928 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7672 -1.1664 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 -1.6303 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 18 2 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
4 22 1 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 17 2 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 21 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
22 23 2 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-bromo-7-(cyclopentylmethyl)-3-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]pyrazin-8-one
4.2 InChl
InChI=1S/C16H21BrN4O2/c17-13-10-21-14(12-5-7-23-8-6-12)18-19-15(21)16(22)20(13)9-11-3-1-2-4-11/h10-12H,1-9H2
4.3 InChlKey
UDLAXUPVISWZSI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(C1)CN2C(=CN3C(=NN=C3C2=O)C4CCOCC4)Br
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
