3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
3.5166 4.0574 -0.9388 F 0 0 0 0 0 0 0 0 0 0 0 0
2.9583 -2.6091 -1.2742 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6236 2.9871 0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0197 -1.6649 0.1756 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3311 0.3068 0.3635 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0267 -0.7022 -1.6296 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7578 2.7123 1.5265 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4566 -1.7977 0.3971 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2679 -3.2091 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 -0.9542 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0115 -3.8817 0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6496 -1.1186 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2378 -3.0020 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7648 -1.8745 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8805 0.2603 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1172 -0.8910 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7341 0.4485 -0.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2420 1.3550 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9500 -1.3866 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9493 1.7311 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4572 2.6376 0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3109 2.8257 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4078 0.9912 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2407 0.4957 -1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6475 2.2830 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2177 -3.1356 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1266 -3.8541 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0638 -0.7190 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 -0.0100 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 -4.1255 -0.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1461 -4.8349 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5672 -1.7140 0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4713 -1.0544 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4432 -2.9147 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 -3.4972 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8460 -0.9013 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9726 -2.4058 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1365 -2.6625 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2641 -0.3841 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 1.2294 1.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7861 -2.3409 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8788 -1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9621 3.4903 1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1101 1.0322 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 2.1546 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8847 3.6052 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 38 1 0 0 0 0
3 25 2 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 16 2 0 0 0 0
5 23 1 0 0 0 0
6 19 2 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
18 21 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[3-[(4-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]pyrazine-2-carboxamide
4.2 InChl
InChI=1S/C18H21FN4O2/c19-14-4-2-13(3-5-14)8-18(12-24)6-1-7-23(11-18)16-10-21-9-15(22-16)17(20)25/h2-5,9-10,24H,1,6-8,11-12H2,(H2,20,25)
4.3 InChlKey
MCTLSQYQBQKNRU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CN(C1)C2=NC(=CN=C2)C(=O)N)(CC3=CC=C(C=C3)F)CO
4.5 lsomeric SMILES
-
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
