3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-1.1328 0.4378 2.3142 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9427 -1.2210 -0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0698 -2.5988 0.9326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8241 -1.9128 -1.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1521 1.0021 0.1924 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9147 -0.1896 1.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1557 0.1320 -0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0090 0.8544 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6187 -0.3440 1.2398 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5775 1.0025 -0.4516 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0034 -0.3834 -0.9562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9804 2.3362 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5786 -1.4963 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4782 0.8439 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9698 -1.4029 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5832 -1.0991 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7448 2.0196 -1.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5646 -0.1421 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7000 2.1614 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 0.0390 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 0.2704 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2790 1.8296 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 -1.3749 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2956 1.2851 0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0234 -0.3354 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3582 -0.7099 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0284 2.4008 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0166 3.2007 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7728 2.4578 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6568 -1.1355 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2649 -2.3846 -0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0798 1.8021 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7723 2.0009 -1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5497 3.0416 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9595 -0.5177 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3832 0.2449 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7379 0.1008 3.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8906 2.8729 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7095 2.5589 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 37 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 13 2 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 17 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 30 1 0 0 0 0
15 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
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-7,7a-dimethyl-4'-methylidenespiro[1,3,3a,5,6,7-hexahydroindene-2,3'-oxolane]-2',4-dione
4.2 InChl
InChI=1S/C15H20O4/c1-8-4-5-10(16)11-12(17)15(7-14(8,11)3)9(2)6-19-13(15)18/h8,11-12,17H,2,4-7H2,1,3H3
4.3 InChlKey
QXPYCDJQTAYYAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(=O)C2C1(CC3(C2O)C(=C)COC3=O)C
4.5 lsomeric SMILES
-
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
