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
6.4145 -1.8083 0.9242 F 0 0 0 0 0 0 0 0 0 0 0 0
7.7679 -0.2564 0.2267 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4769 -1.2917 -1.1931 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2465 -2.0654 -0.0828 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.4661 1.3359 0.6517 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.9114 -1.3217 0.1938 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.4062 -1.0701 -1.1538 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3609 0.0290 -0.1129 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1280 -0.0016 0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3611 2.1058 0.6414 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6709 2.4476 -1.2833 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6155 1.5254 0.5634 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0251 -1.2230 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4713 -1.2427 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9894 1.2812 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4705 1.1711 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5749 1.2894 -0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0956 1.1309 -0.9778 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1250 -0.0281 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6545 0.6579 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4512 0.2566 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0653 0.1239 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5059 -0.7532 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2758 -1.2259 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1261 0.9958 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4310 0.5052 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5807 -1.7165 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6584 -0.8509 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4893 -2.0943 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 -1.2736 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0149 -2.0741 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5184 -1.3357 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 1.4902 1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 2.1100 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 1.6876 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3184 2.0072 -0.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4004 0.4333 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0157 -0.1297 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5970 1.4674 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3011 2.7875 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3845 3.1258 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9617 2.0530 0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7577 -2.7723 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 24 1 0 0 0 0
5 26 1 0 0 0 0
6 28 1 0 0 0 0
7 19 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 16 2 0 0 0 0
11 18 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 21 2 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
24 27 2 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
4.2 InChl
InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
4.3 InChlKey
MFFMDFFZMYYVKS-SECBINFHSA-N
4.4 Canonical SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)CC(CC3=CC(=C(C=C3F)F)F)N
4.5 lsomeric SMILES
C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)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
