3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-0.7196 -0.8944 -1.9355 F 0 0 0 0 0 0 0 0 0 0 0 0
5.4317 -0.5511 0.3224 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5237 -1.7721 0.2519 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3467 0.6639 0.2247 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8637 0.5079 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9105 0.2168 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2461 -0.1310 -0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0943 1.0014 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1409 -0.2766 -0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2927 0.8559 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9005 1.5038 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 0.0689 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0799 -0.6816 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 1.0570 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9415 -1.0620 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5328 0.9144 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3290 -1.2047 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1245 -0.2165 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6303 1.1728 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8275 -0.5216 -1.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 1.5020 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8775 1.2466 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 0.9827 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3741 2.4618 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9659 1.7180 -0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7002 1.9448 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3361 -1.8419 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1525 1.6837 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7899 -2.0852 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2049 -0.3277 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8817 -1.4223 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 13 1 0 0 0 0
2 31 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
8 10 2 0 0 0 0
8 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 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 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(3-fluoro-4-phenylphenyl)propanoic acid
4.2 InChl
InChI=1S/C15H13FO2/c1-10(15(17)18)12-7-8-13(14(16)9-12)11-5-3-2-4-6-11/h2-10H,1H3,(H,17,18)/t10-/m0/s1
4.3 InChlKey
SYTBZMRGLBWNTM-JTQLQIEISA-N
4.4 Canonical SMILES
CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O
4.5 lsomeric SMILES
C[C@@H](C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O
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
