3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
2.7416 1.9248 1.6178 F 0 0 0 0 0 0 0 0 0 0 0 0
4.0919 1.9721 -0.7593 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1809 0.9122 0.6531 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6056 -3.5774 -0.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6869 -0.0435 -1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1898 -1.1054 0.6261 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 -2.3049 0.0840 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8590 -2.4566 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7298 2.0464 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4237 -3.5236 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 -1.2706 0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8861 1.5766 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2284 3.0172 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6303 2.6921 -0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6846 -0.0783 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 -0.1992 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4140 -1.2467 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6353 0.8961 0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2136 -0.1513 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3244 0.9201 -0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 -2.2257 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3011 -3.3653 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8858 -2.6013 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7074 -3.4881 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8690 -4.4495 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2506 -1.0104 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5058 2.4290 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5286 0.8701 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5812 1.0912 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6657 3.9192 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9835 2.5407 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4097 3.3177 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9284 3.7009 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3912 2.1587 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 2.7783 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3067 -0.2050 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3338 -2.0744 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7497 -0.1319 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 -4.3644 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 10 1 0 0 0 0
4 39 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 18 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(2S)-1-(3,4-difluorophenyl)-3-hydroxypropan-2-yl]carbamate
4.2 InChl
InChI=1S/C14H19F2NO3/c1-14(2,3)20-13(19)17-10(8-18)6-9-4-5-11(15)12(16)7-9/h4-5,7,10,18H,6,8H2,1-3H3,(H,17,19)/t10-/m0/s1
4.3 InChlKey
PHMGUGRPNIYHDF-JTQLQIEISA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC1=CC(=C(C=C1)F)F)CO
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C=C1)F)F)CO
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
