3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
1.6222 -1.5355 -0.4659 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 -1.1276 1.8474 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1708 1.6604 -0.3694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 -1.5936 -1.8195 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0046 -0.4277 -0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0236 -0.0905 -1.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3616 -0.5944 0.4033 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4363 0.5516 -0.3209 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7978 -1.5884 0.7062 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6646 -0.1736 -0.9107 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8711 1.8228 0.4427 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4075 -1.2114 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1282 -0.2187 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9988 2.4852 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4038 -3.0442 0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0409 0.3222 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5485 -0.2403 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4586 0.4425 1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2472 2.8521 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1232 0.4887 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 1.2203 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 0.9090 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6274 -0.1770 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 1.5460 1.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8658 -2.1064 -0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5173 0.4242 2.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 -1.1214 2.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7084 2.7052 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2940 3.4311 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2937 -3.6459 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2681 -3.1441 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0569 -3.5019 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8835 0.9423 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 3.0275 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9652 2.5491 1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 3.8138 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0650 -1.8649 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5118 -2.0737 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 2.0084 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7571 1.6919 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1959 0.5329 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 37 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 12 1 0 0 0 0
4 38 1 0 0 0 0
5 16 2 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 24 1 0 0 0 0
12 17 1 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
17 20 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,3aR,4S,6'S,7aS)-2,6'-dihydroxy-2,2',4-trimethylspiro[3a,4,5,7a-tetrahydrofuro[2,3-c]pyran-3,5'-cyclohex-2-ene]-1',7-dione
4.2 InChl
InChI=1S/C15H20O6/c1-7-4-5-15(12(17)10(7)16)9-8(2)6-20-13(18)11(9)21-14(15,3)19/h4,8-9,11-12,17,19H,5-6H2,1-3H3/t8-,9+,11+,12-,14-,15+/m1/s1
4.3 InChlKey
OGOHSCJKRSLFLO-UOMAJYNRSA-N
4.4 Canonical SMILES
CC1COC(=O)C2C1C3(CC=C(C(=O)C3O)C)C(O2)(C)O
4.5 lsomeric SMILES
C[C@@H]1COC(=O)[C@@H]2[C@H]1[C@]3(CC=C(C(=O)[C@H]3O)C)[C@](O2)(C)O
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
