3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-0.3608 0.9717 1.9349 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8296 0.2219 1.7953 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1383 -0.8064 0.6423 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2345 -1.6604 -0.3123 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 1.5208 -0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4145 -2.5179 -0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 -1.0628 -2.4682 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0943 3.3032 -0.9330 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 -0.4329 2.2134 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7836 -1.1660 0.9219 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0932 -0.8007 -0.2927 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5981 0.6534 -0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8653 1.1030 1.2028 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0605 -0.6525 2.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6932 -1.4091 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0993 -1.4662 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0374 2.8451 -0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7200 -0.5022 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4896 -1.8240 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2778 3.6823 -0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0926 -0.6371 3.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7414 -2.2459 1.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4429 -0.9509 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 0.7758 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2202 2.1323 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2193 -0.3232 3.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4038 -1.6856 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2487 0.4322 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5165 -0.3073 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1561 -0.9856 -1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5238 -2.8712 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8047 -1.1692 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1756 -1.6885 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8010 3.4792 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9241 3.4694 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0037 4.7408 -0.7965 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 13 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 12 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 14 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
11 12 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
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 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 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3S,4R,5R)-3,4-diacetyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] acetate
4.2 InChl
InChI=1S/C12H16O8/c1-5(13)17-9-8-4-16-12(20-8)11(19-7(3)15)10(9)18-6(2)14/h8-12H,4H2,1-3H3/t8-,9-,10+,11-,12-/m1/s1
4.3 InChlKey
BAKQMOSGYGQJOJ-RMPHRYRLSA-N
4.4 Canonical SMILES
CC(=O)OC1C2COC(O2)C(C1OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@H]2CO[C@H](O2)[C@@H]([C@H]1OC(=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
