3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
6.1114 1.2851 2.4063 F 0 0 0 0 0 0 0 0 0 0 0 0
4.7849 -0.4079 2.7253 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4044 -0.5581 1.2906 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5735 3.0404 -1.0579 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5440 2.0247 0.9860 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0407 4.0754 1.9912 F 0 0 0 0 0 0 0 0 0 0 0 0
0.5600 -2.9626 -2.1361 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1038 -2.8137 0.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4119 -1.4733 0.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9192 -1.0968 -1.8442 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7633 0.0296 -0.0974 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1348 -1.3730 -1.2283 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4364 2.1028 -0.6849 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3598 2.0727 0.3460 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0798 -1.8966 -1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 -1.4068 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1341 0.3585 -1.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2338 -0.3403 -1.6955 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3426 -0.8768 -2.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 0.8602 -0.9425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7470 -1.7476 -2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0195 0.8838 -2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5419 0.8146 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5592 1.7396 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4297 0.2985 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2304 -3.4033 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1446 -1.8486 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7923 2.7859 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8264 1.4822 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5800 -2.3034 2.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3497 -4.4398 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9041 -4.0694 1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3270 2.2714 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2926 3.5749 0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5600 3.3177 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 -2.9588 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8400 -1.7892 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5847 -1.8661 0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9161 -1.6413 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5416 0.5381 -2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1977 0.9107 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6067 -0.0319 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9261 -1.4892 -3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0974 -0.0828 -3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8451 0.5722 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3777 1.5194 -2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7985 -1.7693 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4345 0.6706 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9622 -2.7407 3.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3544 -1.6389 2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7375 -1.6739 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1236 -5.2035 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2924 -3.9723 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 -4.9382 2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5156 -4.6535 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 -3.3768 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 -4.7516 2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6956 4.3893 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 28 1 0 0 0 0
5 33 1 0 0 0 0
6 35 1 0 0 0 0
7 21 2 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 27 2 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 27 1 0 0 0 0
12 47 1 0 0 0 0
13 14 1 0 0 0 0
13 20 2 0 0 0 0
14 23 2 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
24 29 2 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
26 32 1 0 0 0 0
28 34 2 0 0 0 0
29 33 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
4.2 InChl
InChI=1S/C21H23F6N5O3/c1-20(2,3)35-19(34)28-12(6-11-7-14(23)15(24)9-13(11)22)8-17(33)31-4-5-32-16(10-31)29-30-18(32)21(25,26)27/h7,9,12H,4-6,8,10H2,1-3H3,(H,28,34)/t12-/m1/s1
4.3 InChlKey
RHCVXZBZEKGRQP-GFCCVEGCSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H](CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2
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
