3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
0.5198 0.9399 1.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4613 0.4829 -1.0702 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8803 1.2746 1.1018 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4940 0.0910 -0.7206 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0459 -1.8953 0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7147 1.3354 0.8548 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5365 -3.2075 -0.9295 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2325 0.5082 0.0456 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9096 -0.4477 -0.1393 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4687 -0.7460 -0.4701 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8196 0.3276 1.1529 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6879 0.3280 0.4369 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2282 1.4014 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3166 1.5591 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8000 0.5687 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9208 2.8186 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7096 1.0786 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3207 1.4575 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7228 -0.6196 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6661 -3.0684 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1230 -4.1872 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1433 1.3002 -0.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6016 -1.2877 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2714 -0.8842 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 -0.3022 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8219 -0.5132 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0919 1.6846 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0452 2.4754 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4730 3.5589 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1581 2.9507 -1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 3.0398 -0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9209 0.0595 -0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0189 1.1365 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3303 1.7550 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3042 1.8719 -1.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3856 0.9079 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6445 2.3041 -1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 -1.2476 0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7954 -1.2521 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7258 -0.2919 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9492 -4.2972 0.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3175 -3.9870 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6207 -5.1212 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 20 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 24 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 17 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
15 19 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
4.2 InChl
InChI=1S/C14H22O7/c1-7(15)17-10-9(8-6-16-13(2,3)19-8)18-12-11(10)20-14(4,5)21-12/h8-12H,6H2,1-5H3/t8-,9-,10+,11-,12-/m1/s1
4.3 InChlKey
QZKDRLZSJSWQPS-RMPHRYRLSA-N
4.4 Canonical SMILES
CC(=O)OC1C(OC2C1OC(O2)(C)C)C3COC(O3)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@H](O[C@H]2[C@@H]1OC(O2)(C)C)[C@H]3COC(O3)(C)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
