3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
-1.6934 -1.0705 0.5166 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9696 0.8600 -0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4605 3.1315 -0.2563 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1153 -3.1355 -0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8387 -2.0382 -0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2638 2.4374 1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6676 0.1997 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 -1.2044 0.1284 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9752 0.9885 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8229 -1.9453 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0372 2.0495 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 0.0656 0.2385 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5934 1.6935 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8387 -2.0694 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8889 -1.3596 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3742 0.6782 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5269 -1.5815 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5239 -1.9622 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2117 2.3449 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6018 1.9177 0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6240 0.7656 0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7272 0.0873 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1504 -1.7672 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7282 1.5221 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4475 0.3330 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7303 -1.4195 2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4015 -2.9449 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8847 -2.0508 0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0968 0.0063 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2714 0.8378 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3719 0.7217 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2462 0.0978 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4958 1.7056 0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6490 -0.8471 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3777 -2.7022 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1505 3.1750 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 11 2 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 19 2 3 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 3 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,5,8,11-tetrone
4.2 InChl
InChI=1S/C14H16O6/c1-9-3-4-11(15)5-7-14(18)20-10(2)12(16)6-8-13(17)19-9/h5-10H,3-4H2,1-2H3
4.3 InChlKey
UFCYWVGYMRDUMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CCC(=O)C=CC(=O)OC(C(=O)C=CC(=O)O1)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
