3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
7.4880 -0.3550 0.1742 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1114 -1.9027 0.8349 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1652 -1.3203 -1.2654 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5612 -1.9469 -0.0902 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.2083 -1.1257 0.2539 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7118 -0.9711 -1.1549 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0849 0.0610 -0.0964 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8530 -0.0293 0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1305 2.0562 0.6952 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9102 2.5907 -1.1520 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3730 1.4552 0.5872 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7285 -1.2151 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1699 -1.2466 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7411 1.2858 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2201 1.1472 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8341 1.3846 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3575 1.2544 -0.8936 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1575 0.0477 -0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 0.7490 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1819 0.2001 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3344 0.2434 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2154 -0.8226 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5726 -1.0943 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3772 1.1285 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8870 -1.5588 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6913 0.6641 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9464 -0.6795 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1729 -2.0634 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6932 -1.2996 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7015 -2.1021 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2057 -1.3057 -1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3691 1.4700 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4866 2.1401 -0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4831 1.8065 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5572 2.0723 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 0.5881 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2860 -0.0635 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 1.5332 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5417 2.9516 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6049 3.2407 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1907 2.1761 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0856 -2.6048 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5163 1.3480 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 23 1 0 0 0 0
5 27 1 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 17 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 20 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 17 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 27 2 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-amino-4-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butan-1-one
4.2 InChl
InChI=1S/C16H16F5N5O/c17-10-2-1-9(12(18)6-10)5-11(22)7-14(27)25-3-4-26-13(8-25)23-24-15(26)16(19,20)21/h1-2,6,11H,3-5,7-8,22H2/t11-/m1/s1
4.3 InChlKey
FWMYEIUDYSGXQO-LLVKDONJSA-N
4.4 Canonical SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=C(C=C(C=C3)F)F)N
4.5 lsomeric SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=C(C=C(C=C3)F)F)N
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
