3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
1.0436 1.9191 -2.0677 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6800 2.0003 -0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1629 -1.6255 -0.9472 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3079 -1.4315 0.5382 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8037 0.9972 -0.1677 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0655 1.0087 0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0902 -2.6928 1.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1738 -1.7990 -0.7734 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0230 2.4594 1.6073 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3212 1.1002 -0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6769 -0.4262 -0.3493 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8537 -0.4321 -0.3753 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2416 0.7797 -1.1090 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3991 0.9308 0.0468 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7369 2.0452 -0.7477 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7566 0.8798 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 -2.6856 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4875 -2.0350 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4983 1.8038 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8370 -3.8691 -0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 -3.0537 1.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3960 1.1110 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9569 1.7754 0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5708 1.2400 2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9983 -0.3625 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1836 -0.6824 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 0.6900 -2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 1.0508 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0876 3.0306 -0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1180 1.7709 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2476 -0.0080 -1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 -4.1530 -1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 -4.7129 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8061 -3.6304 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9592 -2.5646 2.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7812 -3.5372 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0565 -3.8168 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3387 0.7555 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5059 2.4173 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1056 2.1521 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0691 2.1439 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6362 1.3171 2.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1672 0.3550 2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 19 2 0 0 0 0
10 22 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C14H19FO9/c1-6(16)20-5-10-11(21-7(2)17)12(22-8(3)18)13(14(15)24-10)23-9(4)19/h10-14H,5H2,1-4H3/t10-,11-,12+,13-,14+/m1/s1
4.3 InChlKey
JJXATNWYELAACC-RGDJUOJXSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)F)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)F)OC(=O)C)OC(=O)C)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
