3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-0.5554 -1.1224 -0.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4915 0.9232 0.7668 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4388 -1.0735 -0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 0.0404 0.7574 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 0.0910 -1.1564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 2.2852 0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1854 0.3329 0.8657 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9875 0.1553 -0.4069 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2462 1.0173 -0.1322 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4216 -1.1274 0.5464 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1985 -1.8747 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 0.7477 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2581 0.0389 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1552 -0.1221 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 0.7782 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4574 -0.4639 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0481 0.9112 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 -1.5375 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8196 0.4698 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7673 1.2087 -1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8499 -1.6567 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 -2.8032 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4568 -2.1419 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0898 1.8233 -1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6416 0.5454 -2.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 2.7837 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3224 0.1266 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8724 1.1202 -1.9115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3130 1.6646 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1033 0.3653 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 -0.9713 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0463 -1.1840 0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0496 0.7827 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 1.9261 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0764 0.8529 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5963 -1.7606 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6597 -1.6906 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0045 -2.2731 0.0426 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 7 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3'aR,4S,7'S,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
4.2 InChl
InChI=1S/C12H20O6/c1-10(2)15-6-12(18-10)9(13)8-7(5-14-12)16-11(3,4)17-8/h7-9,13H,5-6H2,1-4H3/t7-,8-,9+,12+/m1/s1
4.3 InChlKey
NFHXOQDPQIQPKT-XBWDGYHZSA-N
4.4 Canonical SMILES
CC1(OCC2(O1)C(C3C(CO2)OC(O3)(C)C)O)C
4.5 lsomeric SMILES
CC1(OC[C@]2(O1)[C@H]([C@H]3[C@@H](CO2)OC(O3)(C)C)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
