3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 1 0 0 0 0 0999 V2000
-0.9461 1.2189 -1.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4566 1.8100 1.0933 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2876 -0.1503 0.6084 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6765 0.6360 -0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0809 -2.7058 -0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1477 2.6512 -2.0221 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6215 -0.0736 -3.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 1.3557 3.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0031 -1.4921 -0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4531 0.2368 1.7726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 -4.2845 1.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3014 0.2221 -0.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4501 0.8893 0.4745 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3732 -0.8007 -0.2861 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7638 1.6065 0.1356 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8235 -2.0197 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6186 2.6877 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0348 0.9345 -2.8210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 1.9408 2.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5711 -0.6028 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4652 0.0246 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7287 2.0590 -3.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6588 -3.8283 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3315 2.9299 2.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 0.1623 1.5402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3693 -0.9662 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5790 -4.4413 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 -0.3020 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7085 0.0900 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8917 -1.1262 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1710 2.1227 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6469 -2.6958 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -1.7456 1.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9907 3.5474 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 2.9822 -3.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7967 1.8294 -4.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7404 2.1775 -3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3419 2.5753 2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 3.0333 4.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 3.9049 2.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 0.0231 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4335 -0.2126 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4141 1.2220 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7740 -1.6943 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9477 -1.5001 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0603 -0.4445 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0040 -4.7781 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0834 -5.3041 -0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3377 -3.7151 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 17 2 0 0 0 0
7 18 2 0 0 0 0
8 19 2 0 0 0 0
9 20 2 0 0 0 0
10 21 2 0 0 0 0
11 23 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 27 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 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
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxohexyl] acetate
4.2 InChl
InChI=1S/C16H22O11/c1-8(18)23-7-14(25-10(3)20)16(27-12(5)22)15(26-11(4)21)13(6-17)24-9(2)19/h6,13-16H,7H2,1-5H3/t13-,14+,15+,16+/m0/s1
4.3 InChlKey
UAOKXEHOENRFMP-ZJIFWQFVSA-N
4.4 Canonical SMILES
CC(=O)OCC(C(C(C(C=O)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@H]([C@H]([C@@H]([C@H](C=O)OC(=O)C)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
