3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 49 0 1 0 0 0 0 0999 V2000
-0.7324 1.1580 0.8910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6469 -0.4600 -2.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4164 -1.7921 1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5817 -0.6859 -0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4407 2.0736 -0.4243 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8718 0.5549 0.7553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0976 -2.1839 -1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2115 -1.9252 2.8215 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 -2.4723 -1.8291 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3427 3.8439 0.5741 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1130 2.2431 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2759 -0.9398 -1.0444 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3845 -0.9624 0.3403 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5167 -0.0444 -1.0698 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4969 0.4275 0.9903 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2307 1.3185 -0.4355 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6732 1.2537 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7972 -1.1827 -2.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0412 -1.9493 2.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9705 -1.9007 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3505 3.3259 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.5653 -3.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1150 -2.1604 3.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0315 1.1643 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0884 -2.4518 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6891 3.9975 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2121 0.3152 0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4874 -1.9756 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3755 -1.4122 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8525 0.1284 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 0.3363 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5042 1.8662 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5998 1.4487 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6817 2.2275 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5923 -1.1408 -3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1508 -0.5823 -4.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9205 0.4592 -2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 -2.2741 4.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7797 -1.2935 3.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6535 -3.0694 3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9463 -1.7758 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7497 -2.5876 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3921 -3.4241 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 4.9984 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0129 4.0929 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4162 3.4226 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1304 0.8115 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2536 0.1822 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1399 -0.6517 0.2117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 16 1 0 0 0 0
5 21 1 0 0 0 0
6 17 1 0 0 0 0
6 24 1 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 24 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
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
19 23 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 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 27 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,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16+/m1/s1
4.3 InChlKey
LPTITAGPBXDDGR-LJIZCISZSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC(=O)C)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)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
