3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-1.2650 1.5557 2.6278 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3696 3.4275 -2.4328 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0850 -0.3147 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4720 -3.9521 -0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6863 -1.0724 0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7447 -0.7670 -1.3526 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4596 -1.2726 0.5119 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8364 -1.2878 -0.1250 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7818 -0.2317 0.4837 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4573 -2.6832 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8793 -2.6853 -0.5741 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6997 -1.5844 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2802 1.1845 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6387 -1.0139 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0477 2.0077 1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0511 1.6642 -1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9811 -0.8224 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5895 2.9669 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5862 3.3106 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9990 -0.9269 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9883 0.5823 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2604 -1.8752 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 3.7902 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7044 -1.0872 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 -0.4249 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8439 -3.4172 -0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 -3.0252 1.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8511 -2.5204 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7013 -1.5509 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8432 -1.7717 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5089 -1.4629 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9222 -4.6245 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2366 1.0441 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4052 3.9513 2.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0205 -0.7475 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 -0.2043 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9613 -1.9185 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0176 0.9175 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5125 1.3017 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4843 0.6666 -1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3265 -1.8864 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 -1.7159 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9902 -2.8765 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 4.8044 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 18 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 31 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 13 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
19 23 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 44 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-hydroxyoxan-3-yl]carbamate
4.2 InChl
InChI=1S/C16H21F2NO4/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/h4-6,10,13-14,20H,7-8H2,1-3H3,(H,19,21)/t10?,13-,14+/m0/s1
4.3 InChlKey
RYDSJJXCDQFTKF-INPHSSGZSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1CC(COC1C2=C(C=CC(=C2)F)F)O
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H]1CC(CO[C@@H]1C2=C(C=CC(=C2)F)F)O
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
