3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
1.0458 1.0387 -3.4673 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.5190 -0.5113 -1.7925 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3750 1.6725 1.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3751 -1.8666 0.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 -0.1967 -0.7965 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2939 -0.3517 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7741 0.9224 -1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4374 3.0213 1.5230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4219 -3.2557 1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2084 0.4638 1.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4436 0.5494 0.7226 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4453 -0.7005 0.6646 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1588 0.8035 -0.6095 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2735 -0.8043 -0.6231 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1511 0.7435 -1.7539 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5191 0.0343 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2805 2.8631 1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2910 -3.0582 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1286 -0.2548 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6357 3.9820 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5752 -4.1197 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1041 -1.3449 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5196 0.3698 0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1031 0.4014 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 -0.6868 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6606 1.7768 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6426 -1.8182 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5565 1.5737 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1100 4.9353 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9377 3.8637 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5105 3.9925 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4834 -4.2422 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8235 -3.8496 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 -5.0693 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5845 -1.1376 -1.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5869 -2.3073 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8749 -1.3856 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0414 -0.0342 1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3140 1.4304 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1537 0.2380 -0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 14 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 13 1 0 0 0 0
5 19 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
7 16 2 0 0 0 0
8 17 2 0 0 0 0
9 18 2 0 0 0 0
10 19 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 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
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-bromooxane-2-carboxylate
4.2 InChl
InChI=1S/C13H17BrO9/c1-5(15)20-8-9(21-6(2)16)11(13(18)19-4)23-12(14)10(8)22-7(3)17/h8-12H,1-4H3/t8-,9-,10+,11-,12-/m0/s1
4.3 InChlKey
GWTNLHGTLIBHHZ-SVNGYHJRSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)Br)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)Br)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
