3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
0.6548 -2.1392 0.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8088 1.6863 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8923 1.2377 -0.5952 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5652 -0.5099 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4930 -3.0481 0.1317 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7945 -0.6252 -0.3313 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 -2.4291 0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 2.1940 -1.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6585 2.6322 1.2318 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5272 -0.4644 1.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 0.5111 -0.3131 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0786 0.2538 0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2733 -0.6669 0.0915 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5156 -1.1255 -0.4358 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6858 -1.9934 -0.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8487 -1.4909 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7555 2.4362 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 2.3832 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6056 -0.4215 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3172 -4.2471 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1000 3.6292 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9672 3.3184 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 -0.2599 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1261 -0.8608 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4511 0.6787 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2021 0.3020 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3237 -0.6899 1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5760 -1.2020 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7103 -2.0300 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6541 -4.1158 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2709 -4.5671 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9262 -5.0278 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2099 4.2451 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8557 4.2290 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5095 3.3011 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9346 2.8494 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1335 4.2320 -0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4701 3.5837 -1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8680 0.6668 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7225 -0.2081 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0470 -1.1202 -1.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1658 -0.7692 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4703 -1.8494 -0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7797 -0.1027 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 15 1 0 0 0 0
5 20 1 0 0 0 0
6 16 1 0 0 0 0
6 24 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 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 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-methoxyoxane-2-carboxylate
4.2 InChl
InChI=1S/C14H20O10/c1-6(15)21-9-10(22-7(2)16)12(23-8(3)17)14(20-5)24-11(9)13(18)19-4/h9-12,14H,1-5H3/t9-,10-,11-,12+,14+/m0/s1
4.3 InChlKey
WQZLHCDEZYULJJ-ZXPJVPCYSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C(OC(C1OC(=O)C)OC)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)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
