3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
1.5784 2.5375 1.3541 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6428 1.1294 -0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2433 3.2712 0.6792 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6059 2.0986 -0.4826 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0588 -0.0554 -0.8054 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3858 -1.9669 -1.1066 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4677 -0.7155 0.9511 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2292 1.5336 -0.6820 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7056 2.7929 0.0202 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1843 0.4102 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3398 3.2163 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 0.8768 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5539 1.0769 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8638 2.2497 0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0024 -0.9419 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9494 1.2033 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6590 -0.0999 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5435 -1.1162 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4252 -0.2793 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3031 -2.8091 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3825 -1.5962 1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9735 -2.5151 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2028 -2.3278 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0847 -1.4908 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8422 -2.6719 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6786 -3.8103 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 1.7782 -1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 3.6179 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0555 0.0893 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5066 -0.4680 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4166 3.5525 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 4.0484 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0794 1.1099 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 0.0731 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2882 1.8900 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3961 0.8209 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7657 -0.2039 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5129 2.0250 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8649 1.4101 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9444 -0.9816 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5170 0.5112 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7482 -1.4067 2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6031 -3.6249 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1095 -3.1177 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6832 -1.6242 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5769 -3.3629 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6807 -3.7723 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1286 -4.6423 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7711 -4.0323 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 37 1 0 0 0 0
6 15 2 0 0 0 0
6 20 1 0 0 0 0
7 15 1 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
19 24 2 0 0 0 0
19 41 1 0 0 0 0
20 25 2 0 0 0 0
20 43 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 26 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-methylphenyl)methyl (3S,4R)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m1/s1
4.3 InChlKey
RECBFDWSXWAXHY-IAGOWNOFSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)COC(=O)N2CCC(C(C2)F)CNC3=NC=CC=N3
4.5 lsomeric SMILES
CC1=CC=C(C=C1)COC(=O)N2CC[C@@H]([C@@H](C2)F)CNC3=NC=CC=N3
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
