3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
-0.3276 -1.8136 0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6812 2.1610 0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6074 0.2301 -0.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0404 1.3643 -0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 -1.3217 0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1001 -2.3846 -0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4741 -3.4098 0.9678 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2611 3.3926 -1.3013 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2653 1.5258 1.2024 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4152 1.0292 1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8148 -2.9773 -1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3333 0.9489 -0.2598 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3932 -0.0998 0.0787 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0584 0.4996 0.1866 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9456 -1.4849 -0.3715 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3527 -0.9287 -0.2723 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8412 -2.5440 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3208 3.3117 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 1.0556 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1742 1.5389 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2286 -2.3646 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7465 4.4951 0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6803 1.3135 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 2.4654 -0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5235 -2.6649 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0664 -3.3378 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3481 1.1115 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5505 -0.1193 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0929 0.5604 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9225 -1.5943 -1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4211 -0.9539 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2499 4.4721 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4579 5.4146 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8327 4.4898 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1971 0.3715 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3564 1.9718 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4015 1.8060 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3934 2.0312 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0114 2.6071 0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6288 3.4371 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3308 -2.9551 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0228 -3.4948 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 -1.7892 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 -3.2736 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7715 -4.3480 -0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0251 -3.0983 -0.3274 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 26 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 20 2 0 0 0 0
11 21 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 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
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3S,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxane-2-carboxylate
4.2 InChl
InChI=1S/C15H20O11/c1-6(16)22-10-11(23-7(2)17)13(24-8(3)18)15(25-9(4)19)26-12(10)14(20)21-5/h10-13,15H,1-5H3/t10-,11-,12-,13+,15+/m0/s1
4.3 InChlKey
DPOQCELSZBSZGX-XOBFJNJYSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C)C(=O)OC)OC(=O)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1OC(=O)C)OC(=O)C)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
