3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-1.3496 -1.6364 -2.6070 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3080 -3.2878 2.5023 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0750 0.3642 0.1133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6913 0.9987 -0.7552 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3238 3.7147 0.8828 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7125 0.8505 1.3172 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 1.2474 -0.5987 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 1.3263 0.0138 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7974 0.2454 -0.5291 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4256 2.7224 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2937 -1.1626 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8590 2.7529 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7219 1.5931 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9729 0.7673 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6293 1.0165 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0965 -2.0344 -1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0275 -1.5861 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9472 -0.5930 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0099 0.7781 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2529 1.8864 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 -2.8812 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6329 -3.3296 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3667 -3.7529 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7314 1.1959 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9426 0.3928 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4098 3.0093 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8452 3.4660 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5330 1.3676 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6613 1.6141 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9467 1.6803 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1844 -0.9276 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4267 -0.6032 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4699 -1.3494 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 -0.9315 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9962 1.7361 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7840 0.0067 -2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0227 0.6073 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0050 2.8652 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7077 1.8001 1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3150 1.8985 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 -4.0079 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 -4.7610 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 21 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 12 2 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 28 1 0 0 0 0
8 9 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
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 41 1 0 0 0 0
23 42 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)-5-oxooxan-3-yl]carbamate
4.2 InChl
InChI=1S/C16H19F2NO4/c1-16(2,3)23-15(21)19-13-7-10(20)8-22-14(13)11-6-9(17)4-5-12(11)18/h4-6,13-14H,7-8H2,1-3H3,(H,19,21)/t13-,14+/m0/s1
4.3 InChlKey
OTCULXVRRSCLLI-UONOGXRCSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1CC(=O)COC1C2=C(C=CC(=C2)F)F
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H]1CC(=O)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
