3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
-0.3829 -2.6648 -0.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3424 0.0444 -1.2160 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 0.0090 0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 0.0325 0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1878 2.2030 -0.5866 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6545 1.2045 2.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5499 0.1194 -0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3362 -0.3636 0.1537 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6925 -1.4858 0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7315 -0.8746 0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1094 -1.0660 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9628 -2.2469 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 -3.0046 -0.4375 C 1 0 0 0 0 0 0 0 0 0 0 0
0.0625 1.3611 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1068 1.0101 0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7414 0.5350 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1040 1.6425 -2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1667 1.8576 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9990 1.6871 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 0.4719 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6850 -1.7684 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8009 -0.9786 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7969 -1.9047 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1692 -0.7993 -1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9773 -2.6285 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 -3.9832 -0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6463 1.0365 -3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1220 2.6985 -3.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1032 1.4314 -3.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0470 1.2479 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4569 2.6546 0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7766 2.3130 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9433 1.3492 2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0014 2.0837 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2706 2.4802 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 14 2 0 0 0 0
6 15 2 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 20 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 23 1 0 0 0 0
11 24 1 0 0 0 0
12 13 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 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
M ISO 1 13 13
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4R)-3,4-diacetyloxy-(613C)3,4-dihydro-2H-pyran-2-yl]methyl acetate
4.2 InChl
InChI=1S/C12H16O7/c1-7(13)17-6-11-12(19-9(3)15)10(4-5-16-11)18-8(2)14/h4-5,10-12H,6H2,1-3H3/t10-,11-,12-/m1/s1/i5+1
4.3 InChlKey
LLPWGHLVUPBSLP-BINFZZBXSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C=CO1)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@@H]([C@@H](C=[13CH]O1)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
