3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
-1.4027 -1.7419 0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7899 1.0566 1.8396 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2138 1.9109 -1.6268 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 3.0300 0.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9931 -0.4384 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7665 0.8049 0.4367 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6402 -0.5092 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0829 -1.6723 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6229 -1.5308 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5469 -2.7646 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 -2.6939 -0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2027 -0.6580 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2113 2.0360 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0840 -0.0802 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 -0.1808 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8891 1.0122 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9041 0.9115 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7991 1.5080 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8117 0.6986 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1674 0.3397 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6760 -1.4910 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0113 -3.6732 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3900 -3.5445 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4000 -0.4617 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1813 -0.6437 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4118 1.7882 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8112 1.4736 -2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 1.2975 1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4268 2.3577 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 2.7034 -2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-2-(3-phenoxyphenyl)acetic acid
4.2 InChl
InChI=1S/C14H12O4/c15-13(14(16)17)10-5-4-8-12(9-10)18-11-6-2-1-3-7-11/h1-9,13,15H,(H,16,17)
4.3 InChlKey
FPUCYPXKIFVDSD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)C(C(=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
