3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 0 0 0 0 0 0999 V2000
-2.3872 -2.4810 0.4601 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3911 2.2682 0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8775 2.4343 -0.6752 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8678 -2.2719 -0.7359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6846 0.0851 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0564 0.0981 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5578 -0.0118 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2258 0.1034 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1832 0.0079 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6250 0.0304 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 -0.0577 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7472 -0.0241 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3179 -0.1077 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1130 -0.1031 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9512 -1.2461 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9500 1.2124 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2853 1.2178 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2871 -1.2323 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9022 0.0779 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6227 -0.7657 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5654 0.9962 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1346 0.9764 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1471 -0.7842 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 0.8265 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6670 -0.9347 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1596 1.0077 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1058 -0.7467 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0915 0.9189 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 -0.8388 -0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6831 -0.8578 0.7714 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7710 0.9006 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8325 -0.9102 1.8514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9164 0.8089 1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7060 0.8662 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6108 -0.8963 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2921 0.7714 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1958 -1.0007 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9016 -0.1405 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8792 0.0705 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 -2.3820 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7404 2.2723 -1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 40 1 0 0 0 0
2 16 2 0 0 0 0
3 17 1 0 0 0 0
3 41 1 0 0 0 0
4 18 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 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,5-dihydroxy-3-nonylcyclohexa-2,5-diene-1,4-dione
4.2 InChl
InChI=1S/C15H22O4/c1-2-3-4-5-6-7-8-9-11-14(18)12(16)10-13(17)15(11)19/h10,16,19H,2-9H2,1H3
4.3 InChlKey
VEDJQIBXAVLFEU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
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
