3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-4.3780 2.0109 1.9324 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.9905 0.6971 1.3181 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.7891 2.6633 0.4121 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1369 -1.7158 1.2476 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0495 3.1339 -1.0376 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1852 2.8565 0.6467 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 -3.3262 1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4874 -2.0741 -0.1928 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3853 -0.0490 -0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1632 0.6413 -2.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0828 1.4509 -1.4725 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6066 -2.2091 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 -0.8412 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7755 -1.3648 -1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 -0.2609 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2007 1.0173 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2839 -2.7318 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 -2.6869 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0597 1.5763 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 -1.4807 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9075 -1.5456 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7709 -0.3904 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8607 -0.5318 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4966 0.8480 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3125 1.9447 -0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6763 0.5650 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4023 1.8033 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2988 -2.7458 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3711 -2.8177 0.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1117 -0.9495 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4567 -0.2843 1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1906 -2.1024 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8704 -0.9482 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3482 -3.6109 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3309 -2.6748 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0908 -0.5185 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3940 -2.5173 -0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6668 0.9913 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5246 0.4551 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
3 19 1 0 0 0 0
4 23 1 0 0 0 0
5 25 1 0 0 0 0
6 27 1 0 0 0 0
7 17 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 15 2 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 26 2 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-3-en-1-one
4.2 InChl
InChI=1S/C16H12F6N4O/c17-10-7-12(19)11(18)6-9(10)2-1-3-14(27)25-4-5-26-13(8-25)23-24-15(26)16(20,21)22/h1-2,6-7H,3-5,8H2/b2-1+
4.3 InChlKey
BLDAVCZELRQXFP-OWOJBTEDSA-N
4.4 Canonical SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC=CC3=CC(=C(C=C3F)F)F
4.5 lsomeric SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C/C=C/C3=CC(=C(C=C3F)F)F
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
