3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-4.0077 0.8191 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7242 1.9918 0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5286 -0.0258 0.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3388 1.1339 -0.9527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 -0.7969 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 -0.3208 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3212 -0.1111 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4911 -1.0084 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5953 -0.5693 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7617 -0.5643 -0.6644 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8663 0.1145 -0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9759 -1.2427 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 -0.3341 0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8357 -0.3755 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2226 0.9474 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 0.3422 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 -1.8814 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 -0.6149 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3194 0.7642 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1343 -0.5038 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 -0.3059 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2157 0.9745 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 -0.8005 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3734 -2.0943 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4987 -0.3725 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7014 -1.6550 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6717 -0.6837 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 1.2003 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9400 -0.0634 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2864 -1.4155 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1240 -0.1032 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1469 -2.3080 -0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7978 -0.5776 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3120 0.4183 0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 16 1 0 0 0 0
3 34 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 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
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(5-oxo-2H-furan-2-yl)octanoic acid
4.2 InChl
InChI=1S/C12H18O4/c13-11(14)7-5-3-1-2-4-6-10-8-9-12(15)16-10/h8-10H,1-7H2,(H,13,14)
4.3 InChlKey
BPQSIKKFAFZGEN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=O)OC1CCCCCCCC(=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
