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
1.3653 2.2486 -2.5420 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 2.0043 -0.6459 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1771 -1.6290 -0.9638 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 -1.4520 0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 0.9807 -0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0606 1.0027 0.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0811 -2.7051 1.0782 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1629 -1.7945 -0.8206 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 2.3715 1.7595 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3235 1.0930 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6878 -0.4310 -0.3654 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8410 -0.4375 -0.4005 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2581 0.7746 -1.1182 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3805 0.9187 0.0494 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7240 2.0749 -0.6981 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7723 0.8740 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3262 -2.6930 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4768 -2.0478 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4447 1.7475 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8451 -3.8744 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 -3.0833 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3865 1.1044 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9205 1.7191 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5394 1.2335 2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0035 -0.3719 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1690 -0.6765 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0653 0.6727 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1083 1.0019 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0215 3.0273 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1423 1.7642 -1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2683 -0.0148 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1324 -4.1530 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 -4.7215 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8191 -3.6360 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9475 -2.6103 2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7727 -3.5602 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0484 -3.8488 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 0.6932 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4325 2.3304 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1300 2.1316 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0328 2.1376 2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6013 1.3103 2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1281 0.3486 2.7412 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,6R)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C14H19BrO9/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
CYAYKKUWALRRPA-RGDJUOJXSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)Br)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)Br)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
