3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
1.8210 -0.8658 2.6211 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2142 -3.0778 -2.3443 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 1.2842 -0.2274 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7393 0.5479 0.7173 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7811 0.5227 -1.3698 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 1.3262 0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5913 1.6870 -0.1635 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7998 0.9173 0.4116 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8264 3.1971 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6530 -0.5856 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2329 3.5497 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9317 -0.0261 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 2.6194 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 0.7752 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6726 -1.4009 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4982 -1.1521 -0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4923 0.9288 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5800 -1.3769 -0.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9248 -0.2043 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3629 -2.5339 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5374 -2.7829 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3826 -3.3493 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5014 1.4672 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9055 1.1688 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6236 3.5475 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1316 3.7288 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7281 1.4843 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4688 4.5873 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2031 2.8389 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4902 -0.5358 -1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5279 0.6635 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9549 0.9237 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4882 1.9619 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4882 -1.9679 -0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9225 -1.9541 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0857 -1.3156 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8688 -0.6409 0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5059 -0.8512 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1411 0.7573 1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5526 -3.4174 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2772 -4.4251 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
13 29 1 0 0 0 0
15 21 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
4.2 InChl
InChI=1S/C16H19F2NO3/c1-16(2,3)22-15(20)19-13-5-4-8-21-14(13)11-9-10(17)6-7-12(11)18/h4,6-9,13-14H,5H2,1-3H3,(H,19,20)/t13-,14+/m0/s1
4.3 InChlKey
OLXPRJZWYJVTID-UONOGXRCSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1CC=COC1C2=C(C=CC(=C2)F)F
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H]1CC=CO[C@@H]1C2=C(C=CC(=C2)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
