3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
0.8380 1.6891 -0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3744 -1.7751 -0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7600 -0.2193 -0.8850 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2979 2.2202 1.8659 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2473 0.3953 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4355 -1.4289 1.8440 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2204 0.9740 0.4492 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7338 -0.7414 -1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3702 -0.3670 -0.6614 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6587 0.2380 -0.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8622 0.2667 -0.0054 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6016 1.7636 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3059 2.3051 0.4438 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1555 -0.2357 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4087 -2.1671 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9889 0.2295 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4934 0.0517 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4097 -3.6637 0.9486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 -0.3281 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5450 0.7933 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3444 -0.2124 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8614 -0.0506 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 0.0811 1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4289 2.2447 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6688 2.0760 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2482 3.3713 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 -1.3225 -0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 0.0279 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2636 2.9429 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4355 -3.9708 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2961 -4.0607 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5011 -4.0594 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0390 -1.4196 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8657 0.0082 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0250 0.0326 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5338 0.5105 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4148 1.8694 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4832 0.5312 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 15 2 0 0 0 0
7 16 2 0 0 0 0
8 17 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C12H18O8/c1-6(13)17-5-10-12(19-8(3)15)9(18-7(2)14)4-11(16)20-10/h9-12,16H,4-5H2,1-3H3/t9-,10-,11?,12+/m1/s1
4.3 InChlKey
KQMOFVGDOWGPPD-QFEGIVONSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(CC(O1)O)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H](CC(O1)O)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
