3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 45 0 0 0 0 0 0 0999 V2000
2.4136 0.8570 0.7798 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7864 1.2812 -0.6325 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 0.8549 -0.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 0.7253 1.4830 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5788 -3.1733 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8885 -3.2165 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3912 -2.1201 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6562 -1.9442 -0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8615 -2.1213 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1116 -2.0059 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6904 -1.1266 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9016 -0.7745 -0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0616 2.0250 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4968 2.5536 -0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8719 2.5590 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2032 2.2637 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3380 2.5768 -0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5116 0.2999 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3984 0.4858 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 -2.9840 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0219 -4.1616 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9413 -3.3869 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3711 -4.0762 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 -2.3075 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9712 -1.1291 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6209 -1.7954 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1778 -1.0760 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9406 -1.9005 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2742 -3.1255 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1410 -2.1059 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5932 -2.8972 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7551 -1.3646 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4828 -1.1931 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9580 -0.8863 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8742 -0.6601 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 2.3174 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 0.9299 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0752 2.1231 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4824 3.6394 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7603 1.9322 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5873 3.5807 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 2.7887 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6184 2.6343 1.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9708 2.9606 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4686 3.2556 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 19 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,7-dioxacycloheptadecane-8,17-dione
4.2 InChl
InChI=1S/C15H26O4/c16-14-10-6-3-1-2-4-7-11-15(17)19-13-9-5-8-12-18-14/h1-13H2
4.3 InChlKey
LJEUDWSEILCUFG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCCCC(=O)OCCCCCOC(=O)CCC1
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
