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
1.1868 -3.1606 0.3095 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6518 -1.9454 0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2145 1.6653 0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2699 1.4911 -0.5288 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 -0.8634 0.3533 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 -1.0227 -0.3277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1527 2.6861 -1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1111 1.9465 0.7901 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 -2.3542 -1.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3194 -1.1451 0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6966 0.4645 0.3734 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8322 0.5071 0.4094 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2285 -0.7367 1.1613 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4291 -0.8499 0.0393 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7608 -1.9713 0.8193 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7436 -0.8655 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 2.7014 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4297 2.1350 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5963 -1.6633 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9405 3.8899 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7640 3.1316 -1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4088 -1.1531 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0254 -1.5773 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6081 -1.3098 -2.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0111 0.3657 -0.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 0.7983 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9861 -0.6337 2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2794 -1.0003 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 -1.9618 1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0789 -1.7549 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2436 0.0193 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2327 4.2087 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0849 4.7141 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9066 3.6387 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9082 2.6177 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6924 3.6469 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9644 3.8726 -1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3793 -0.5472 -0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6427 -2.2150 -0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1146 -1.9269 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0967 -2.2103 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6761 -1.4098 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2298 -0.4261 -2.6086 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,6S)-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-RKQHYHRCSA-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
