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
6.8556 1.0804 -0.9235 F 0 0 0 0 0 0 0 0 0 0 0 0
7.7190 -0.0651 0.7105 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4003 1.6121 1.1292 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 -1.6130 -1.3825 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.3932 1.3331 1.6450 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.1458 0.4403 -0.8275 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2964 1.7484 -0.9424 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 -0.0251 -0.0809 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4378 0.2111 -0.6944 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1096 -2.1365 0.4552 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4013 -1.6633 0.6107 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6674 1.2622 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4142 1.0848 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9140 -1.1289 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3640 -1.1347 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 -0.3899 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1107 0.6354 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5540 0.5302 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8777 -0.3291 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9462 0.1363 0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0068 -0.7536 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3812 -0.4350 0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7652 -0.8906 -0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2689 0.3165 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5407 0.6121 0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0368 -0.5948 -1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9246 0.1566 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4520 1.8418 0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4492 1.7661 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9780 2.0626 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6587 0.6061 -2.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7137 -1.8102 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 -1.4736 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 -1.3902 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0704 1.2038 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9950 -0.6396 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 -1.8132 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9830 0.6796 2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3357 -0.9494 -2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
3 18 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 15 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 17 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 18 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 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-2-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/h1,3,6-7H,2,4-5,8H2/b3-1+
4.3 InChlKey
QSSHJJFVCWMIKH-HNQUOIGGSA-N
4.4 Canonical SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C=CCC3=CC(=C(C=C3F)F)F
4.5 lsomeric SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)/C=C/CC3=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
