3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-3.4400 1.9606 -1.7791 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 1.5517 -2.5892 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.9295 -0.0546 -2.4154 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 -0.5824 1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6939 0.6163 0.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6049 -1.9426 -0.8183 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5774 2.5815 0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5964 1.0316 -0.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 -3.7714 0.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1036 -2.9758 2.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5259 2.2230 -1.6221 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6806 -1.9601 0.1956 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4308 3.2608 2.6721 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6001 0.2323 0.5766 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2990 0.3349 -0.0927 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0847 -1.1427 0.2428 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5121 1.2185 0.8744 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6032 -1.4654 0.4141 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0465 0.7887 0.9403 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4227 -2.8037 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 1.5873 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9238 -2.2787 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5261 3.5033 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9254 0.7270 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6410 1.7741 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3287 -3.1140 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6051 4.8863 0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4362 1.0440 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8235 -5.1103 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9622 -0.0613 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3547 -1.3237 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9241 0.9090 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7088 -1.6157 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2782 0.6168 0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6704 -0.6456 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 0.5088 -1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6018 -1.3769 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9754 1.0925 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0599 -1.4746 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4644 1.3894 1.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1720 0.8427 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0208 2.5521 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8113 2.0885 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7370 -4.0327 -1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3853 -3.3819 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1925 -2.5444 -2.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 5.0102 0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 5.6178 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7553 5.0606 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 -5.7817 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2279 -5.3808 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3747 -5.2119 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6123 -2.0861 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6281 1.8955 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0142 -2.5985 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0271 1.3723 0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7247 -0.8729 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 20 1 0 0 0 0
9 29 1 0 0 0 0
10 20 2 0 0 0 0
11 21 2 0 0 0 0
12 22 2 0 0 0 0
13 23 2 0 0 0 0
14 24 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 35 2 0 0 0 0
33 55 1 0 0 0 0
34 35 1 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxane-2-carboxylate
4.2 InChl
InChI=1S/C21H22F3NO10/c1-10(26)31-14-15(32-11(2)27)17(33-12(3)28)19(34-16(14)18(29)30-4)35-20(21(22,23)24)25-13-8-6-5-7-9-13/h5-9,14-17,19H,1-4H3/t14-,15-,16-,17+,19?/m0/s1
4.3 InChlKey
YIVKGVGMDKWGAE-VPQNOXPISA-N
4.4 Canonical SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=NC2=CC=CC=C2)C(F)(F)F)C(=O)OC)OC(=O)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@@H]([C@H](OC([C@@H]1OC(=O)C)OC(=NC2=CC=CC=C2)C(F)(F)F)C(=O)OC)OC(=O)C
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
