3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 1 0 0 0 0 0999 V2000
0.5548 -0.6127 0.8407 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8760 -0.1153 -0.7360 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3535 1.4072 0.1061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1698 1.7433 -0.4245 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 0.5202 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8354 -0.8989 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9030 0.8493 -0.3463 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6045 -1.1512 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5367 2.2339 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3863 -1.8358 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 -0.9573 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 -1.7099 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 -0.4755 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0672 1.0027 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6453 1.2549 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2387 0.6105 1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5769 -1.0677 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6006 -1.6424 0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 0.8049 -1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4101 2.2894 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8926 2.4567 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8224 3.0084 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1294 -2.3597 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5367 -2.1171 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 -0.6408 1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6080 -1.0316 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1628 0.1051 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4661 2.3570 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 27 1 0 0 0 0
3 14 1 0 0 0 0
3 28 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 2 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[5-[(3S)-3-hydroxybutyl]furan-2-yl]acetic acid
4.2 InChl
InChI=1S/C10H14O4/c1-7(11)2-3-8-4-5-9(14-8)6-10(12)13/h4-5,7,11H,2-3,6H2,1H3,(H,12,13)/t7-/m0/s1
4.3 InChlKey
HTOMXRGQGRWIQI-ZETCQYMHSA-N
4.4 Canonical SMILES
C[C@@H](CCC1=CC=C(O1)CC(=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
